 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.05.26  19:16:06
 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   =  849.1    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      0.0002
 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      0.0085: real time      0.0086


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


    POTLOK:  cpu time      0.0790: real time      0.0803
    SETDIJ:  cpu time      0.0144: real time      0.0146
     EDDAV:  cpu time      1.9774: real time      1.9930
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.0718: real time      2.0889

 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      2.3765: real time      2.3979
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.3783: real time      2.3997

 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      2.0291: real time      2.0468
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0299: real time      2.0476

 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 =     -6095.57353625
  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      2.1060: real time      2.1238
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.1065: real time      2.1244

 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      2.0713: real time      2.0885
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0524: real time      0.0531
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1260: real time      2.1438

 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      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2375: real time      0.2391
  RMM-DIIS:  cpu time      1.0479: real time      1.0550
    ORTHCH:  cpu time      0.0625: real time      0.0629
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4745: real time      1.4846

 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 =     -3718.27805167
  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      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2363: real time      0.2379
  RMM-DIIS:  cpu time      1.1105: real time      1.1224
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5412: real time      1.5561

 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   =     93953.96966367   -90656.76994785
  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      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2371: real time      0.2388
  RMM-DIIS:  cpu time      1.0654: real time      1.0736
    ORTHCH:  cpu time      0.0611: real time      0.0614
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4906: real time      1.5017

 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   =    -11729.00535849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       281.03017963
  PAW double counting   =    118567.34657086  -115289.35946236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3624.49423170
  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      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2322: real time      0.2341
  RMM-DIIS:  cpu time      1.0953: real time      1.1038
    ORTHCH:  cpu time      0.0617: real time      0.0621
       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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5135: real time      1.5250

 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   =    128028.56030699  -124757.70730821
  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      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2332: real time      0.2349
  RMM-DIIS:  cpu time      1.0267: real time      1.0348
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4477: real time      1.4586

 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   =    126134.77935461  -122862.70888061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3508.70619081
  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      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2300
  RMM-DIIS:  cpu time      1.0227: real time      1.0312
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4347: real time      1.4462

 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   =    -11770.92978016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.88994970
  PAW double counting   =    127940.04888600  -124668.78445718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3582.12053053
  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      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2314
  RMM-DIIS:  cpu time      1.1158: real time      1.1248
    ORTHCH:  cpu time      0.0617: real time      0.0622
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0580: real time      0.0584
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5401: real time      1.5523

 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   =    -11787.06234331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.03054406
  PAW double counting   =    127629.46215160  -124357.96438952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3567.34621294
  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      0.0632: real time      0.0637
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2512: real time      0.2529
  RMM-DIIS:  cpu time      1.0678: real time      1.0757
    ORTHCH:  cpu time      0.0731: real time      0.0734
       DOS:  cpu time      0.0060: real time      0.0060
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5305: real time      1.5415

 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   =    -11804.44966053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38669178
  PAW double counting   =    127654.18852763  -124382.78756475
  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      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2379: real time      0.2397
  RMM-DIIS:  cpu time      1.2302: real time      1.2407
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6554: real time      1.6688

 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   =    127597.06055626  -124325.60667882
  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      0.0832: real time      0.0843
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      1.0292: real time      1.0362
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4686: real time      1.4788

 eigenvalue-minimisations  :  1466
 total energy-change (2. order) : 0.4674956E-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   =    -11801.28301684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.07966456
  PAW double counting   =    127580.56239978  -124309.09479260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3554.13736019
  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      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8485: real time      0.8541
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2092: real time      1.2172

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3053281E-04  (-0.4645308E-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   =    -11800.27309510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98153764
  PAW double counting   =    127561.85396071  -124290.36763070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3555.06790837
  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
    622       6.9403      0.00000
    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
    634       7.1728      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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    642       7.7595      0.00000
    643       7.9241      0.00000
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    649       7.9256      0.00000
    650       7.9260      0.00000
    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
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    677       8.0757      0.00000
    678       8.0769      0.00000
    679       8.2446      0.00000
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    681       8.2448      0.00000
    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
    703       8.4489      0.00000
    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      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5897: real time      0.5930
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0500: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    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      0.0955: real time      0.0963


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


 stress matrix after NEB 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 =         743286175                0                0
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0035: real time      0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.984272  see above
  kinetic energy EKIN   =        32.816934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  849.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.167338 eV

  maximum distance moved by ions :      0.53E-02

    WAVPRE:  cpu time      0.0662: real time      0.0692
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135686.13 KBytes
  max/ min on nodes  :       7004.87       4278.06

    ORTHCH:  cpu time      0.2288: real time      0.2301
     LOOP+:  cpu time     28.2756: real time     28.5046


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


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      1.9517: real time      1.9656
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0784: real time      2.0931

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) : 0.8656163E-01  (-0.1282694E+00)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6672775 magnetization 

  free energy =  -0.182289767993E+04  energy without entropy=  -0.182289767993E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2439: real time      0.2459
  RMM-DIIS:  cpu time      1.0641: real time      1.0712
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4926: real time      1.5029

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2531195E-02  (-0.7617461E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6705701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1889
  1.1889

  free energy =  -0.182290021112E+04  energy without entropy=  -0.182290021112E+04


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




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


    POTLOK:  cpu time      0.0821: real time      0.0826
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2697: real time      0.2717
  RMM-DIIS:  cpu time      1.1067: real time      1.1141
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5811: real time      1.5916

 eigenvalue-minimisations  :  1617
 total energy-change (2. order) : 0.1104242E-02  (-0.1165445E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6724428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6516
  1.0761  2.2272

  free energy =  -0.182289910688E+04  energy without entropy=  -0.182289910688E+04


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




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


    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      1.0163: real time      1.0232
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4311: real time      1.4406

 eigenvalue-minimisations  :  1471
 total energy-change (2. order) : 0.3972822E-03  (-0.4209604E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6726485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3973
  2.1060  1.0429  1.0429

  free energy =  -0.182289870960E+04  energy without entropy=  -0.182289870960E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.9209: real time      0.9313
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2784: real time      1.2911

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) : 0.1667968E-04  (-0.9419736E-04)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6726485 magnetization 

  free energy =  -0.182289869292E+04  energy without entropy=  -0.182289869292E+04


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




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


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5821: real time      0.5854
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1822.89869292 eV

  energy  without entropy=    -1822.89869292  energy(sigma->0) =    -1822.89869292
 
 d Force =-0.8289603E-01[-0.166E+00, 0.287E-03]  d Energy =-0.8557917E-01 0.268E-02
 d Force =-0.2355880E+00[-0.490E+00, 0.184E-01]  d Ewald  =-0.2437007E+00 0.811E-02


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


    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     1.751470    0.119759
  FORCE total and by dimension    2.074291    1.569828
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0032: real time      0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.898693  see above
  kinetic energy EKIN   =        32.734178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  846.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.164514 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 0.997 BETA= 0.000
    WAVPRE:  cpu time      0.1920: real time      0.2287
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135695.18 KBytes
  max/ min on nodes  :       7005.29       4280.89

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      9.2081: real time      9.3159


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


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      1.8820: real time      1.8955
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.0094: real time      2.0237

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2375664E+00  (-0.5516065E-02)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.6836599 magnetization 

  free energy =  -0.182266114319E+04  energy without entropy=  -0.182266114319E+04


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




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


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0227: real time      1.0302
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4439

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2777522E-02  (-0.3137899E-02)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.6788097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7356
  0.7356

  free energy =  -0.182266392071E+04  energy without entropy=  -0.182266392071E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.1532: real time      1.1618
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5644: real time      1.5755

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.3209136E-03  (-0.3589795E-03)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.6761957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2974
  1.2974  1.2974

  free energy =  -0.182266424162E+04  energy without entropy=  -0.182266424162E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.9155: real time      0.9251
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2737: real time      1.2856

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2616196E-04  (-0.9730375E-04)
 number of electron    1199.9999725 magnetization 
 augmentation part      -31.6761957 magnetization 

  free energy =  -0.182266426778E+04  energy without entropy=  -0.182266426778E+04


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




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


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6083: real time      0.6119
    FORCOR:  cpu time      0.1056: real time      0.1060
    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  =     -1822.66426778 eV

  energy  without entropy=    -1822.66426778  energy(sigma->0) =    -1822.66426778
 
 d Force =-0.2329819E+00[-0.301E+00,-0.165E+00]  d Energy =-0.2344251E+00 0.144E-02
 d Force =-0.6893391E+00[-0.893E+00,-0.485E+00]  d Ewald  =-0.6965780E+00 0.724E-02


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


    POTLOK:  cpu time      0.0937: real time      0.0941


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.272585    0.226335
  FORCE total and by dimension    3.920230    2.788895
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0029: real time      0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.664268  see above
  kinetic energy EKIN   =        32.501567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  840.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.162701 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 3.048 BETA=-2.048
    WAVPRE:  cpu time      0.1979: real time      0.2036
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135696.83 KBytes
  max/ min on nodes  :       7003.64       4281.95

    ORTHCH:  cpu time      0.2260: real time      0.2274
     LOOP+:  cpu time      7.6817: real time      7.7449


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


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      1.9079: real time      1.9224
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0342: real time      2.0495

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.3628054E+00  (-0.1499283E-01)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6708002 magnetization 

  free energy =  -0.182230143626E+04  energy without entropy=  -0.182230143626E+04


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




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


    POTLOK:  cpu time      0.0851: real time      0.0857
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2321: real time      0.2339
  RMM-DIIS:  cpu time      1.0237: real time      1.0316
    ORTHCH:  cpu time      0.0572: real time      0.0574
       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      1.4626: real time      1.4736

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5940737E-02  (-0.7506076E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6796828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8905
  0.8905

  free energy =  -0.182230737700E+04  energy without entropy=  -0.182230737700E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.1556: real time      1.1638
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5652: real time      1.5763

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.1243997E-02  (-0.1207553E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6856576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1477
  1.1477  1.1477

  free energy =  -0.182230862100E+04  energy without entropy=  -0.182230862100E+04


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




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


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0041: real time      1.0116
    ORTHCH:  cpu time      0.0559: real time      0.0563
       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      1.4131: real time      1.4232

 eigenvalue-minimisations  :  1431
 total energy-change (2. order) :-0.1063725E-03  (-0.2074961E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6831212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3060
  2.0939  1.1160  0.7082

  free energy =  -0.182230872737E+04  energy without entropy=  -0.182230872737E+04


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




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


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.3037: real time      0.3053
  RMM-DIIS:  cpu time      0.7941: real time      0.7999
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2260: real time      1.2342

 eigenvalue-minimisations  :  1108
 total energy-change (2. order) :-0.6992705E-04  (-0.6063147E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6831212 magnetization 

  free energy =  -0.182230879730E+04  energy without entropy=  -0.182230879730E+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      0.6189: real time      0.6223
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0508: real time      0.0510
    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  =     -1822.30879730 eV

  energy  without entropy=    -1822.30879730  energy(sigma->0) =    -1822.30879730
 
 d Force =-0.3541014E+00[-0.411E+00,-0.297E+00]  d Energy =-0.3554705E+00 0.137E-02
 d Force =-0.1035780E+01[-0.119E+01,-0.879E+00]  d Ewald  =-0.1042102E+01 0.632E-02


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


    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     4.725500    0.331919
  FORCE total and by dimension    5.749004    3.761834
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0032: real time      0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.308797  see above
  kinetic energy EKIN   =        32.148093
  kin. lattice  EKIN_LAT=         0.000000  (temperature  831.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.160704 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 2.593 BETA=-1.592
    WAVPRE:  cpu time      0.1971: real time      0.2038
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135704.09 KBytes
  max/ min on nodes  :       7003.90       4283.44

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      9.0972: real time      9.1736


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


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.0616: real time      2.0769
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1850: real time      2.2011

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.4566693E+00  (-0.4900454E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6774061 magnetization 

  free energy =  -0.182185205810E+04  energy without entropy=  -0.182185205810E+04


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




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


    POTLOK:  cpu time      0.0746: real time      0.0792
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0308: real time      1.0381
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: 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      1.4568: real time      1.4708

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4913264E-02  (-0.5280589E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6861431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7440
  0.7440

  free energy =  -0.182185697136E+04  energy without entropy=  -0.182185697136E+04


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




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


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.1782: real time      1.1868
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5902: real time      1.6014

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.6339128E-03  (-0.7924042E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6924616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3279
  1.3279  1.3279

  free energy =  -0.182185760527E+04  energy without entropy=  -0.182185760527E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0294: real time      1.0377
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4395: real time      1.4516

 eigenvalue-minimisations  :  1427
 total energy-change (2. order) :-0.8286188E-04  (-0.2266389E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6878624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1407
  1.5445  1.2923  0.5853

  free energy =  -0.182185768814E+04  energy without entropy=  -0.182185768814E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2430: real time      0.2446
  RMM-DIIS:  cpu time      0.7740: real time      0.7801
    ORTHCH:  cpu time      0.0815: real time      0.0819
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1712: real time      1.1798

 eigenvalue-minimisations  :  1055
 total energy-change (2. order) :-0.9449388E-05  (-0.3957729E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6878624 magnetization 

  free energy =  -0.182185769759E+04  energy without entropy=  -0.182185769759E+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      0.6474: real time      0.6518
    FORCOR:  cpu time      0.1021: real time      0.1025
    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  =     -1821.85769759 eV

  energy  without entropy=    -1821.85769759  energy(sigma->0) =    -1821.85769759
 
 d Force =-0.4498920E+00[-0.498E+00,-0.402E+00]  d Energy =-0.4510997E+00 0.121E-02
 d Force =-0.1277064E+01[-0.139E+01,-0.116E+01]  d Ewald  =-0.1282428E+01 0.536E-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     6.184836    0.440633
  FORCE total and by dimension    7.631992    4.541607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.857698  see above
  kinetic energy EKIN   =        31.699142
  kin. lattice  EKIN_LAT=         0.000000  (temperature  820.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.158556 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.415 BETA=-1.415
    WAVPRE:  cpu time      0.1930: real time      0.2022
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135713.08 KBytes
  max/ min on nodes  :       7002.67       4282.33

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      9.2539: real time      9.3355


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


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      1.8578: real time      1.8726
       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      1.9825: real time      1.9983

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) : 0.5230105E+00  (-0.5160064E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6995473 magnetization 

  free energy =  -0.182133467763E+04  energy without entropy=  -0.182133467763E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0113
    EDDIAG:  cpu time      0.2304: real time      0.2322
  RMM-DIIS:  cpu time      1.0177: real time      1.0257
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4289: real time      1.4410

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2651613E-02  (-0.2772487E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6998229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  0.8179

  free energy =  -0.182133732925E+04  energy without entropy=  -0.182133732925E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.2231: real time      1.2333
    ORTHCH:  cpu time      0.0623: real time      0.0628
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0616: real time      0.0621
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6489: real time      1.6624

 eigenvalue-minimisations  :  1615
 total energy-change (2. order) :-0.4910113E-03  (-0.4650302E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6996119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1370
  1.1370  1.1370

  free energy =  -0.182133782026E+04  energy without entropy=  -0.182133782026E+04


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




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


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2599: real time      0.2620
  RMM-DIIS:  cpu time      0.8614: real time      0.8680
    ORTHCH:  cpu time      0.0598: real time      0.0601
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2584: real time      1.2681

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.5444925E-04  (-0.7700652E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.6996119 magnetization 

  free energy =  -0.182133787471E+04  energy without entropy=  -0.182133787471E+04


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




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


    CHARGE:  cpu time      0.0569: real time      0.0573
    FORLOC:  cpu time      0.0426: real time      0.0427
    FORNL :  cpu time      0.6280: real time      0.6317
    FORCOR:  cpu time      0.1066: real time      0.1070
    FORHAR:  cpu time      0.0551: 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  =     -1821.33787471 eV

  energy  without entropy=    -1821.33787471  energy(sigma->0) =    -1821.33787471
 
 d Force =-0.5186693E+00[-0.556E+00,-0.481E+00]  d Energy =-0.5198229E+00 0.115E-02
 d Force =-0.1417981E+01[-0.149E+01,-0.134E+01]  d Ewald  =-0.1422284E+01 0.430E-02


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


    POTLOK:  cpu time      0.0795: 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     7.630196    0.549343
  FORCE total and by dimension    9.514906    5.558023
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.337875  see above
  kinetic energy EKIN   =        31.181704
  kin. lattice  EKIN_LAT=         0.000000  (temperature  806.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.156170 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.300 BETA=-1.299
    WAVPRE:  cpu time      0.1933: real time      0.2378
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135712.08 KBytes
  max/ min on nodes  :       6998.59       4282.66

    ORTHCH:  cpu time      0.2359: real time      0.2373
     LOOP+:  cpu time      7.7458: real time      7.8554


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


    POTLOK:  cpu time      0.0970: real time      0.0977
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      1.9867: real time      2.0007
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1499: real time      2.1650

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) : 0.5603410E+00  (-0.4009157E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7075606 magnetization 

  free energy =  -0.182077747928E+04  energy without entropy=  -0.182077747928E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2312: real time      0.2329
  RMM-DIIS:  cpu time      1.0842: real time      1.0918
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4957: real time      1.5061

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1765813E-02  (-0.2244975E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7071364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8894
  0.8894

  free energy =  -0.182077924509E+04  energy without entropy=  -0.182077924509E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0631: real time      1.0713
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4754: real time      1.4862

 eigenvalue-minimisations  :  1547
 total energy-change (2. order) :-0.4198923E-03  (-0.3678788E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7080663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1202
  1.1202  1.1202

  free energy =  -0.182077966498E+04  energy without entropy=  -0.182077966498E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      0.8052: real time      0.8109
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1669: real time      1.1750

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.4668358E-04  (-0.6384047E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7080663 magnetization 

  free energy =  -0.182077971167E+04  energy without entropy=  -0.182077971167E+04


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




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


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5834: real time      0.5869
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1820.77971167 eV

  energy  without entropy=    -1820.77971167  energy(sigma->0) =    -1820.77971167
 
 d Force =-0.5571269E+00[-0.584E+00,-0.530E+00]  d Energy =-0.5581630E+00 0.104E-02
 d Force =-0.1467713E+01[-0.151E+01,-0.142E+01]  d Ewald  =-0.1470763E+01 0.305E-02


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


    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     8.990101    0.650698
  FORCE total and by dimension   11.270418    6.876270
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.779712  see above
  kinetic energy EKIN   =        30.625947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  792.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.153765 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 2.207 BETA=-1.206
    WAVPRE:  cpu time      0.1954: real time      0.2012
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135707.58 KBytes
  max/ min on nodes  :       6996.77       4282.81

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      7.6359: real time      7.6961


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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      1.8773: real time      1.8912
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0007: real time      2.0154

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) : 0.5681885E+00  (-0.3228754E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7147063 magnetization 

  free energy =  -0.182021147649E+04  energy without entropy=  -0.182021147649E+04


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




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


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0805: real time      1.0882
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4910: real time      1.5013

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2363643E-02  (-0.2419433E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7186057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8491
  0.8491

  free energy =  -0.182021384013E+04  energy without entropy=  -0.182021384013E+04


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




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


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2315: real time      0.2336
  RMM-DIIS:  cpu time      1.1354: real time      1.1438
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5492: real time      1.5608

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4541048E-03  (-0.4192274E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7212682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8210
  0.8210  0.8210

  free energy =  -0.182021429423E+04  energy without entropy=  -0.182021429423E+04


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




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


    POTLOK:  cpu time      0.0824: real time      0.0838
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.7845: real time      0.7904
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1652: real time      1.1743

 eigenvalue-minimisations  :  1102
 total energy-change (2. order) :-0.4382285E-04  (-0.6502713E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7212682 magnetization 

  free energy =  -0.182021433806E+04  energy without entropy=  -0.182021433806E+04


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




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


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5821: real time      0.5854
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1820.21433806 eV

  energy  without entropy=    -1820.21433806  energy(sigma->0) =    -1820.21433806
 
 d Force =-0.5645710E+00[-0.582E+00,-0.547E+00]  d Energy =-0.5653736E+00 0.803E-03
 d Force =-0.1444179E+01[-0.147E+01,-0.142E+01]  d Ewald  =-0.1445729E+01 0.155E-02


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


    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    10.135583    0.734255
  FORCE total and by dimension   12.717671    7.987486
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.214338  see above
  kinetic energy EKIN   =        30.062592
  kin. lattice  EKIN_LAT=         0.000000  (temperature  777.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151746 eV

  maximum distance moved by ions :      0.50E-02

 Prediction of Wavefunctions ALPHA= 2.126 BETA=-1.126
    WAVPRE:  cpu time      0.1952: real time      0.2008
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135711.19 KBytes
  max/ min on nodes  :       6995.55       4282.79

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      7.5516: real time      7.6122


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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      1.9395: real time      1.9535
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0632: real time      2.0781

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) : 0.5489293E+00  (-0.2391548E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7315866 magnetization 

  free energy =  -0.181966536495E+04  energy without entropy=  -0.181966536495E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2311: real time      0.2328
  RMM-DIIS:  cpu time      1.0195: real time      1.0272
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4306: real time      1.4410

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.2075404E-02  (-0.2034011E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7295453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7393
  0.7393

  free energy =  -0.181966744035E+04  energy without entropy=  -0.181966744035E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2935: real time      0.2955
  RMM-DIIS:  cpu time      1.1269: real time      1.1351
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5985: real time      1.6098

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3841777E-03  (-0.3438753E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7283981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0062
  1.0062  1.0062

  free energy =  -0.181966782453E+04  energy without entropy=  -0.181966782453E+04


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




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


    POTLOK:  cpu time      0.1085: real time      0.1091
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      0.7666: real time      0.7723
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1746: real time      1.1828

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) :-0.6161052E-04  (-0.5330018E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7283981 magnetization 

  free energy =  -0.181966788614E+04  energy without entropy=  -0.181966788614E+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      0.5830: real time      0.5863
    FORCOR:  cpu time      0.0990: real time      0.0994
    FORHAR:  cpu time      0.0500: 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  =     -1819.66788614 eV

  energy  without entropy=    -1819.66788614  energy(sigma->0) =    -1819.66788614
 
 d Force =-0.5462125E+00[-0.557E+00,-0.535E+00]  d Energy =-0.5464519E+00 0.239E-03
 d Force =-0.1377065E+01[-0.140E+01,-0.136E+01]  d Ewald  =-0.1376927E+01-0.138E-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    10.954126    0.791511
  FORCE total and by dimension   13.709375    8.766776
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.667886  see above
  kinetic energy EKIN   =        29.517125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  763.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150761 eV

  maximum distance moved by ions :      0.49E-02

 Prediction of Wavefunctions ALPHA= 2.052 BETA=-1.053
    WAVPRE:  cpu time      0.1856: real time      0.2194
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135710.90 KBytes
  max/ min on nodes  :       6993.41       4282.49

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      7.6012: real time      7.6934


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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      1.9293: real time      1.9434
       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      2.0540: real time      2.0690

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) : 0.5170578E+00  (-0.2919438E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7370885 magnetization 

  free energy =  -0.181915076670E+04  energy without entropy=  -0.181915076670E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0200: real time      1.0286
    ORTHCH:  cpu time      0.0557: real time      0.0560
       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      1.4313: real time      1.4425

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2254421E-02  (-0.2323492E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7402566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9382
  0.9382

  free energy =  -0.181915302112E+04  energy without entropy=  -0.181915302112E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.1017: real time      1.1108
    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      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5103: real time      1.5219

 eigenvalue-minimisations  :  1582
 total energy-change (2. order) :-0.4224178E-03  (-0.3854020E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7423002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9931
  0.9931  0.9931

  free energy =  -0.181915344354E+04  energy without entropy=  -0.181915344354E+04


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




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


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2297
  RMM-DIIS:  cpu time      0.7852: real time      0.7916
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1417: real time      1.1507

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.5064783E-04  (-0.6377665E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7423002 magnetization 

  free energy =  -0.181915349419E+04  energy without entropy=  -0.181915349419E+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      0.5817: real time      0.5852
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1819.15349419 eV

  energy  without entropy=    -1819.15349419  energy(sigma->0) =    -1819.15349419
 
 d Force =-0.5146000E+00[-0.525E+00,-0.504E+00]  d Energy =-0.5143920E+00-0.208E-03
 d Force =-0.1306940E+01[-0.134E+01,-0.128E+01]  d Ewald  =-0.1305109E+01-0.183E-02


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


    POTLOK:  cpu time      0.0992: real time      0.0997


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.405695    0.819918
  FORCE total and by dimension   14.201393    9.167954
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.153494  see above
  kinetic energy EKIN   =        29.002621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  750.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150873 eV

  maximum distance moved by ions :      0.48E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   808.016
 mean temperature <T/S>/<1/S>  :   808.016

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.986
    WAVPRE:  cpu time      0.1990: real time      0.2113
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135715.11 KBytes
  max/ min on nodes  :       6994.06       4283.67

    ORTHCH:  cpu time      0.2223: real time      0.2239
     LOOP+:  cpu time      7.5085: real time      7.5780


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


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.0380: real time      2.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1621: real time      2.1811

 eigenvalue-minimisations  :  1836
 total energy-change (2. order) : 0.4884130E+00  (-0.2193992E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7512674 magnetization 

  free energy =  -0.181866503053E+04  energy without entropy=  -0.181866503053E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0203: real time      0.0204
    EDDIAG:  cpu time      0.2745: real time      0.2764
  RMM-DIIS:  cpu time      1.0283: real time      1.0361
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4925: real time      1.5033

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2337548E-02  (-0.2288479E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7500132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  0.6655

  free energy =  -0.181866736807E+04  energy without entropy=  -0.181866736807E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2309: real time      0.2327
  RMM-DIIS:  cpu time      1.9632: real time      1.9743
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.3817: real time      2.3958

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3998448E-03  (-0.3660251E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7496543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7555
  0.7555  0.7555

  free energy =  -0.181866776792E+04  energy without entropy=  -0.181866776792E+04


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




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


    POTLOK:  cpu time      0.0945: real time      0.0952
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2465: real time      0.2483
  RMM-DIIS:  cpu time      0.8201: real time      0.8262
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2317: real time      1.2407

 eigenvalue-minimisations  :  1103
 total energy-change (2. order) :-0.6580836E-04  (-0.6632067E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7496543 magnetization 

  free energy =  -0.181866783373E+04  energy without entropy=  -0.181866783373E+04


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




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


    CHARGE:  cpu time      0.0544: real time      0.0547
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.6035: real time      0.6070
    FORCOR:  cpu time      0.1018: 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  =     -1818.66783373 eV

  energy  without entropy=    -1818.66783373  energy(sigma->0) =    -1818.66783373
 
 d Force =-0.4865468E+00[-0.502E+00,-0.471E+00]  d Energy =-0.4856605E+00-0.886E-03
 d Force =-0.1278677E+01[-0.133E+01,-0.123E+01]  d Ewald  =-0.1275420E+01-0.326E-02


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


    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    11.520373    0.823566
  FORCE total and by dimension   14.264588    9.196903
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.667834  see above
  kinetic energy EKIN   =        28.515568
  kin. lattice  EKIN_LAT=         0.000000  (temperature  737.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152266 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 1.923 BETA=-0.925
    WAVPRE:  cpu time      0.1879: real time      0.2359
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135721.62 KBytes
  max/ min on nodes  :       6994.23       4286.03

    ORTHCH:  cpu time      0.2226: real time      0.2293
     LOOP+:  cpu time      8.6309: real time      8.7528


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


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.1233: real time      2.1388
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.2487: real time      2.2651

 eigenvalue-minimisations  :  1860
 total energy-change (2. order) : 0.4786505E+00  (-0.2064125E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7568669 magnetization 

  free energy =  -0.181818911740E+04  energy without entropy=  -0.181818911740E+04


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




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


    POTLOK:  cpu time      0.0924: real time      0.0939
    SETDIJ:  cpu time      0.0195: real time      0.0195
    EDDIAG:  cpu time      0.2622: real time      0.2637
  RMM-DIIS:  cpu time      1.0727: real time      1.0802
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5552: real time      1.5664

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2124953E-02  (-0.2082378E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7605325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  0.6728

  free energy =  -0.181819124235E+04  energy without entropy=  -0.181819124235E+04


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




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


    POTLOK:  cpu time      0.0594: 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      1.0579: real time      1.0658
    ORTHCH:  cpu time      0.0548: real time      0.0552
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4705: real time      1.4811

 eigenvalue-minimisations  :  1531
 total energy-change (2. order) :-0.3232650E-03  (-0.2953449E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7632727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9139
  0.9139  0.9139

  free energy =  -0.181819156562E+04  energy without entropy=  -0.181819156562E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      0.7963: real time      0.8021
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1563: real time      1.1644

 eigenvalue-minimisations  :  1099
 total energy-change (2. order) :-0.5432892E-04  (-0.5778996E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7632727 magnetization 

  free energy =  -0.181819161995E+04  energy without entropy=  -0.181819161995E+04


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




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


    CHARGE:  cpu time      0.0483: real time      0.0486
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5821: real time      0.5854
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1818.19161995 eV

  energy  without entropy=    -1818.19161995  energy(sigma->0) =    -1818.19161995
 
 d Force =-0.4773858E+00[-0.503E+00,-0.452E+00]  d Energy =-0.4762138E+00-0.117E-02
 d Force =-0.1331146E+01[-0.142E+01,-0.124E+01]  d Ewald  =-0.1326950E+01-0.420E-02


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


    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    11.431673    0.815151
  FORCE total and by dimension   14.118828    8.946129
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.191620  see above
  kinetic energy EKIN   =        28.037368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  725.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154252 eV

  maximum distance moved by ions :      0.47E-02

 Prediction of Wavefunctions ALPHA= 1.869 BETA=-0.872
    WAVPRE:  cpu time      0.1930: real time      0.2031
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135723.90 KBytes
  max/ min on nodes  :       6992.56       4287.76

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      7.7879: real time      7.8613


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


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.1039: real time      2.1195
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.2264: real time      2.2428

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.4974345E+00  (-0.1999389E-02)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7753436 magnetization 

  free energy =  -0.181769413115E+04  energy without entropy=  -0.181769413115E+04


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




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


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2292: real time      0.2311
  RMM-DIIS:  cpu time      1.0330: real time      1.0635
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4418: real time      1.4752

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2186332E-02  (-0.2215232E-02)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7739122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  0.8073

  free energy =  -0.181769631748E+04  energy without entropy=  -0.181769631748E+04


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




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


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      1.0589: real time      1.0664
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.4716: real time      1.4816

 eigenvalue-minimisations  :  1527
 total energy-change (2. order) :-0.3115716E-03  (-0.2972463E-03)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7733866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9795
  0.9795  0.9795

  free energy =  -0.181769662906E+04  energy without entropy=  -0.181769662906E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      0.8255: real time      0.8311
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1840: real time      1.1919

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.5247995E-04  (-0.6012148E-04)
 number of electron    1199.9999717 magnetization 
 augmentation part      -31.7733866 magnetization 

  free energy =  -0.181769668154E+04  energy without entropy=  -0.181769668154E+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      0.5869: real time      0.5902
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1817.69668154 eV

  energy  without entropy=    -1817.69668154  energy(sigma->0) =    -1817.69668154
 
 d Force =-0.4963073E+00[-0.533E+00,-0.459E+00]  d Energy =-0.4949384E+00-0.137E-02
 d Force =-0.1488123E+01[-0.162E+01,-0.136E+01]  d Ewald  =-0.1483553E+01-0.457E-02


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


    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    11.331756    0.811568
  FORCE total and by dimension   14.056766    8.562886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.696682  see above
  kinetic energy EKIN   =        27.540306
  kin. lattice  EKIN_LAT=         0.000000  (temperature  712.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.156376 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 1.826 BETA=-0.830
    WAVPRE:  cpu time      0.1950: real time      0.2013
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135725.83 KBytes
  max/ min on nodes  :       6992.25       4288.05

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      7.6746: real time      7.7585


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


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.1559: real time      2.1717
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2801: real time      2.2968

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.5455356E+00  (-0.2573272E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7849167 magnetization 

  free energy =  -0.181715109350E+04  energy without entropy=  -0.181715109350E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0205: real time      1.0278
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4438

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2454564E-02  (-0.2431288E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7875291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  0.7231

  free energy =  -0.181715354806E+04  energy without entropy=  -0.181715354806E+04


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




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


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0469: real time      1.0542
    ORTHCH:  cpu time      0.0816: real time      0.0820
       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      1.4800: real time      1.4899

 eigenvalue-minimisations  :  1503
 total energy-change (2. order) :-0.3087375E-03  (-0.3038686E-03)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7892163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8547
  0.8547  0.8547

  free energy =  -0.181715385680E+04  energy without entropy=  -0.181715385680E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0283: real time      0.0284
    EDDIAG:  cpu time      0.2787: real time      0.2802
  RMM-DIIS:  cpu time      0.8458: real time      0.8518
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2695: real time      1.2779

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.5156580E-04  (-0.6381191E-04)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7892163 magnetization 

  free energy =  -0.181715390837E+04  energy without entropy=  -0.181715390837E+04


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




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


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5815: real time      0.5848
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1817.15390837 eV

  energy  without entropy=    -1817.15390837  energy(sigma->0) =    -1817.15390837
 
 d Force =-0.5439974E+00[-0.592E+00,-0.496E+00]  d Energy =-0.5427732E+00-0.122E-02
 d Force =-0.1753946E+01[-0.192E+01,-0.158E+01]  d Ewald  =-0.1749510E+01-0.444E-02


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


    POTLOK:  cpu time      0.0741: 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    11.410086    0.828610
  FORCE total and by dimension   14.351942    8.198822
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.153908  see above
  kinetic energy EKIN   =        26.995917
  kin. lattice  EKIN_LAT=         0.000000  (temperature  698.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.157991 eV

  maximum distance moved by ions :      0.45E-02

 Prediction of Wavefunctions ALPHA= 1.805 BETA=-0.810
    WAVPRE:  cpu time      0.1913: real time      0.2036
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135721.84 KBytes
  max/ min on nodes  :       6991.44       4289.47

    ORTHCH:  cpu time      0.2344: real time      0.2358
     LOOP+:  cpu time      7.8103: real time      7.8986


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


    POTLOK:  cpu time      0.0769: real time      0.0776
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.1836: real time      2.2005
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0674: real time      0.0679
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.3415: real time      2.3595

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.6156199E+00  (-0.1973053E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8040098 magnetization 

  free energy =  -0.181653823686E+04  energy without entropy=  -0.181653823686E+04


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




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


    POTLOK:  cpu time      0.0656: real time      0.0662
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2769: real time      0.2789
  RMM-DIIS:  cpu time      1.1530: real time      1.1614
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0619: real time      0.0623
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6347: real time      1.6465

 eigenvalue-minimisations  :  1506
 total energy-change (2. order) :-0.2365294E-02  (-0.2342763E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8035379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.181654060215E+04  energy without entropy=  -0.181654060215E+04


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




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


    POTLOK:  cpu time      0.0620: real time      0.0627
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2568: real time      0.2586
  RMM-DIIS:  cpu time      1.0696: real time      1.0778
    ORTHCH:  cpu time      0.0596: real time      0.0600
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5195: real time      1.5310

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) :-0.2980576E-03  (-0.2947896E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8033481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8584
  0.8584  0.8584

  free energy =  -0.181654090021E+04  energy without entropy=  -0.181654090021E+04


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




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


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2446: real time      0.2462
  RMM-DIIS:  cpu time      0.8459: real time      0.8519
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2230: real time      1.2316

 eigenvalue-minimisations  :  1121
 total energy-change (2. order) :-0.5225432E-04  (-0.6184698E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8033481 magnetization 

  free energy =  -0.181654095247E+04  energy without entropy=  -0.181654095247E+04


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




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


    CHARGE:  cpu time      0.0549: real time      0.0552
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6197: real time      0.6232
    FORCOR:  cpu time      0.1063: real time      0.1068
    FORHAR:  cpu time      0.0630: real time      0.0632
    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  =     -1816.54095247 eV

  energy  without entropy=    -1816.54095247  energy(sigma->0) =    -1816.54095247
 
 d Force =-0.6140984E+00[-0.670E+00,-0.558E+00]  d Energy =-0.6129559E+00-0.114E-02
 d Force =-0.2114916E+01[-0.232E+01,-0.191E+01]  d Ewald  =-0.2110973E+01-0.394E-02


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


    POTLOK:  cpu time      0.0753: 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    11.806224    0.875859
  FORCE total and by dimension   15.170321    8.555675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1816.540952  see above
  kinetic energy EKIN   =        26.381955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  682.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.158997 eV

  maximum distance moved by ions :      0.45E-02

 Prediction of Wavefunctions ALPHA= 1.827 BETA=-0.834
    WAVPRE:  cpu time      0.1971: real time      0.2036
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135723.25 KBytes
  max/ min on nodes  :       6991.47       4290.65

    ORTHCH:  cpu time      0.2267: real time      0.2280
     LOOP+:  cpu time      8.1285: real time      8.1959


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


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.3003: real time      2.3177
       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      2.4252: real time      2.4435

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.6984964E+00  (-0.2288665E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8172396 magnetization 

  free energy =  -0.181584240386E+04  energy without entropy=  -0.181584240386E+04


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




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


    POTLOK:  cpu time      0.0803: real time      0.0813
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2319: real time      0.2338
  RMM-DIIS:  cpu time      1.0271: real time      1.0344
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4611: real time      1.4719

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2400209E-02  (-0.2431490E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8200677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6985
  0.6985

  free energy =  -0.181584480407E+04  energy without entropy=  -0.181584480407E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0613: real time      1.0689
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4711: real time      1.4812

 eigenvalue-minimisations  :  1479
 total energy-change (2. order) :-0.2890922E-03  (-0.2894587E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8216170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9428
  0.9428  0.9428

  free energy =  -0.181584509316E+04  energy without entropy=  -0.181584509316E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2890: real time      0.2907
  RMM-DIIS:  cpu time      0.8193: real time      0.8250
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2370: real time      1.2454

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.5206891E-04  (-0.6570736E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8216170 magnetization 

  free energy =  -0.181584514523E+04  energy without entropy=  -0.181584514523E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5794: real time      0.5829
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1815.84514523 eV

  energy  without entropy=    -1815.84514523  energy(sigma->0) =    -1815.84514523
 
 d Force =-0.6967423E+00[-0.758E+00,-0.635E+00]  d Energy =-0.6958072E+00-0.935E-03
 d Force =-0.2545112E+01[-0.277E+01,-0.232E+01]  d Ewald  =-0.2541858E+01-0.325E-02


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


    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    12.585557    0.955292
  FORCE total and by dimension   16.546137    9.604960
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1815.845145  see above
  kinetic energy EKIN   =        25.685921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  664.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.159224 eV

  maximum distance moved by ions :      0.44E-02

 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.924
    WAVPRE:  cpu time      0.1969: real time      0.2023
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135724.09 KBytes
  max/ min on nodes  :       6990.12       4292.88

    ORTHCH:  cpu time      0.2708: real time      0.2723
     LOOP+:  cpu time      7.9830: real time      8.0469


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


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.6418: real time      2.6628
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.7654: real time      2.7872

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.7816570E+00  (-0.1755355E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8388847 magnetization 

  free energy =  -0.181506343620E+04  energy without entropy=  -0.181506343619E+04


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




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


    POTLOK:  cpu time      0.0839: real time      0.0844
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0189: real time      1.0264
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4636

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2158152E-02  (-0.2156782E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8391702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6932
  0.6932

  free energy =  -0.181506559435E+04  energy without entropy=  -0.181506559434E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.0424: real time      1.0500
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4557: real time      1.4659

 eigenvalue-minimisations  :  1481
 total energy-change (2. order) :-0.2672882E-03  (-0.2676953E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8392785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9317
  0.9317  0.9317

  free energy =  -0.181506586164E+04  energy without entropy=  -0.181506586163E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      0.8033: real time      0.8090
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1601: real time      1.1682

 eigenvalue-minimisations  :  1102
 total energy-change (2. order) :-0.4697291E-04  (-0.5675049E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8392785 magnetization 

  free energy =  -0.181506590861E+04  energy without entropy=  -0.181506590861E+04


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




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


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1815.06590861 eV

  energy  without entropy=    -1815.06590861  energy(sigma->0) =    -1815.06590861
 
 d Force =-0.7799621E+00[-0.843E+00,-0.717E+00]  d Energy =-0.7792366E+00-0.725E-03
 d Force =-0.3012662E+01[-0.326E+01,-0.277E+01]  d Ewald  =-0.3010168E+01-0.249E-02


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


    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    13.727038    1.063078
  FORCE total and by dimension   18.413048   10.815250
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1815.065909  see above
  kinetic energy EKIN   =        24.907210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  644.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.158699 eV

  maximum distance moved by ions :      0.43E-02

 Prediction of Wavefunctions ALPHA= 2.031 BETA=-1.037
    WAVPRE:  cpu time      0.1870: real time      0.2138
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135724.83 KBytes
  max/ min on nodes  :       6988.95       4294.58

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.1728: real time      8.2935


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


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.5043: real time      2.5238
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.6281: real time      2.6485

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.8543431E+00  (-0.2374084E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8560506 magnetization 

  free energy =  -0.181421151855E+04  energy without entropy=  -0.181421151854E+04


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




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


    POTLOK:  cpu time      0.0906: real time      0.0912
    SETDIJ:  cpu time      0.0301: real time      0.0302
    EDDIAG:  cpu time      0.2428: real time      0.2446
  RMM-DIIS:  cpu time      1.0184: real time      1.0262
    ORTHCH:  cpu time      0.0566: real time      0.0568
       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      1.4920: real time      1.5027

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2249309E-02  (-0.2234859E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8574590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  0.6951

  free energy =  -0.181421376786E+04  energy without entropy=  -0.181421376785E+04


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




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


    POTLOK:  cpu time      0.0587: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0548: real time      1.0665
    ORTHCH:  cpu time      0.0710: real time      0.0714
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4784: real time      1.4940

 eigenvalue-minimisations  :  1489
 total energy-change (2. order) :-0.2733250E-03  (-0.2720708E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8581943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9888
  0.9888  0.9888

  free energy =  -0.181421404119E+04  energy without entropy=  -0.181421404117E+04


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




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


    POTLOK:  cpu time      0.0708: real time      0.0714
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      0.7955: real time      0.8013
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1646: real time      1.1729

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.5427080E-04  (-0.5806417E-04)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8581943 magnetization 

  free energy =  -0.181421409546E+04  energy without entropy=  -0.181421409544E+04


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




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


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5841: real time      0.5877
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1814.21409546 eV

  energy  without entropy=    -1814.21409544  energy(sigma->0) =    -1814.21409545
 
 d Force =-0.8521489E+00[-0.913E+00,-0.792E+00]  d Energy =-0.8518132E+00-0.336E-03
 d Force =-0.3485231E+01[-0.373E+01,-0.324E+01]  d Ewald  =-0.3483479E+01-0.175E-02


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


    POTLOK:  cpu time      0.0753: 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    15.180988    1.192937
  FORCE total and by dimension   20.662278   12.145214
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1814.214095  see above
  kinetic energy EKIN   =        24.056793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  622.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.157303 eV

  maximum distance moved by ions :      0.42E-02

 Prediction of Wavefunctions ALPHA= 2.098 BETA=-1.102
    WAVPRE:  cpu time      0.1939: real time      0.2019
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135727.46 KBytes
  max/ min on nodes  :       6989.26       4295.21

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.1102: real time      8.1868


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.4340: real time      2.4526
       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      2.5613: real time      2.5808

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.9049697E+00  (-0.2260981E-02)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8755539 magnetization 

  free energy =  -0.181330907144E+04  energy without entropy=  -0.181330907143E+04


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




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0952: real time      0.0959
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.0122: real time      1.0200
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0010: 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      1.4588: real time      1.4697

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.2403465E-02  (-0.2421859E-02)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8750616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097

  free energy =  -0.181331147491E+04  energy without entropy=  -0.181331147490E+04


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2329
  RMM-DIIS:  cpu time      1.1192: real time      1.1277
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5314: real time      1.5426

 eigenvalue-minimisations  :  1555
 total energy-change (2. order) :-0.3452759E-03  (-0.3477312E-03)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8750503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9812
  0.9812  0.9812

  free energy =  -0.181331182018E+04  energy without entropy=  -0.181331182017E+04


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2302
  RMM-DIIS:  cpu time      0.8464: real time      0.8527
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2030: real time      1.2122

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.5640817E-04  (-0.6274581E-04)
 number of electron    1199.9999730 magnetization 
 augmentation part      -31.8750503 magnetization 

  free energy =  -0.181331187659E+04  energy without entropy=  -0.181331187658E+04


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




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


    CHARGE:  cpu time      0.0499: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5826: real time      0.5860
    FORCOR:  cpu time      0.0999: real time      0.1002
    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  =     -1813.31187659 eV

  energy  without entropy=    -1813.31187658  energy(sigma->0) =    -1813.31187659
 
 d Force =-0.9023367E+00[-0.957E+00,-0.848E+00]  d Energy =-0.9022189E+00-0.118E-03
 d Force =-0.3933699E+01[-0.418E+01,-0.369E+01]  d Ewald  =-0.3932623E+01-0.108E-02


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


    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    16.833732    1.335901
  FORCE total and by dimension   23.138487   13.509187
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.311877  see above
  kinetic energy EKIN   =        23.156571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  599.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155306 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 2.112 BETA=-1.115
    WAVPRE:  cpu time      0.1921: real time      0.2064
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135730.65 KBytes
  max/ min on nodes  :       6987.82       4297.22

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.0942: real time      8.1702


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.3333: real time      2.3518
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.4580: real time      2.4773

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) : 0.9231363E+00  (-0.2244269E-02)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8909867 magnetization 

  free energy =  -0.181238868388E+04  energy without entropy=  -0.181238868388E+04


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




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0822
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.0176: real time      1.0253
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4493: real time      1.4626

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.2131201E-02  (-0.2160385E-02)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8906916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6953
  0.6953

  free energy =  -0.181239081508E+04  energy without entropy=  -0.181239081508E+04


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.0531: real time      1.0615
    ORTHCH:  cpu time      0.0759: real time      0.0763
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4875: real time      1.4987

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2910186E-03  (-0.2962772E-03)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8909632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9458
  0.9458  0.9458

  free energy =  -0.181239110610E+04  energy without entropy=  -0.181239110610E+04


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2443: real time      0.2460
  RMM-DIIS:  cpu time      0.8083: real time      0.8154
    ORTHCH:  cpu time      0.0629: real time      0.0633
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.1881: real time      1.1978

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.4957172E-04  (-0.5671912E-04)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.8909632 magnetization 

  free energy =  -0.181239115567E+04  energy without entropy=  -0.181239115567E+04


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




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


    CHARGE:  cpu time      0.0644: real time      0.0651
    FORLOC:  cpu time      0.0479: real time      0.0480
    FORNL :  cpu time      0.7351: real time      0.7829
    FORCOR:  cpu time      0.1179: real time      0.1185
    FORHAR:  cpu time      0.0612: real time      0.0617
    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  =     -1812.39115567 eV

  energy  without entropy=    -1812.39115567  energy(sigma->0) =    -1812.39115567
 
 d Force =-0.9204529E+00[-0.966E+00,-0.875E+00]  d Energy =-0.9207209E+00 0.268E-03
 d Force =-0.4334401E+01[-0.457E+01,-0.410E+01]  d Ewald  =-0.4333899E+01-0.502E-03


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


    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    18.571909    1.482338
  FORCE total and by dimension   25.674844   14.818077
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.391156  see above
  kinetic energy EKIN   =        22.238484
  kin. lattice  EKIN_LAT=         0.000000  (temperature  575.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152672 eV

  maximum distance moved by ions :      0.39E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   666.295
 mean temperature <T/S>/<1/S>  :   666.295

 Prediction of Wavefunctions ALPHA= 2.103 BETA=-1.105
    WAVPRE:  cpu time      0.2241: real time      0.2691
    FEWALD:  cpu time      0.0083: real time      0.0086

 real space projection operators:
  total allocation   :     135727.68 KBytes
  max/ min on nodes  :       6986.62       4297.88

    ORTHCH:  cpu time      0.2652: real time      0.2674
     LOOP+:  cpu time      8.2198: real time      8.3739


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0654
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      2.7407: real time      2.7658
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0624: real time      0.0628
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8845: real time      2.9108

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) : 0.9019730E+00  (-0.1598566E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9052363 magnetization 

  free energy =  -0.181148913312E+04  energy without entropy=  -0.181148913312E+04


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




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0646
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2582: real time      0.2600
  RMM-DIIS:  cpu time      1.1022: real time      1.1099
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0579: real time      0.0583
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5560: real time      1.5669

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1800162E-02  (-0.1831547E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9036920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  0.6870

  free energy =  -0.181149093328E+04  energy without entropy=  -0.181149093328E+04


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0627
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2447: real time      0.2463
  RMM-DIIS:  cpu time      1.0631: real time      1.0706
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4946: real time      1.5050

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2622619E-03  (-0.2657845E-03)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9033512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8941
  0.8941  0.8941

  free energy =  -0.181149119555E+04  energy without entropy=  -0.181149119555E+04


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2366: real time      0.2381
  RMM-DIIS:  cpu time      0.7743: real time      0.7797
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1399: real time      1.1478

 eigenvalue-minimisations  :  1068
 total energy-change (2. order) :-0.4134738E-04  (-0.4879794E-04)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9033512 magnetization 

  free energy =  -0.181149123689E+04  energy without entropy=  -0.181149123689E+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      0.5889: real time      0.5923
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1811.49123689 eV

  energy  without entropy=    -1811.49123689  energy(sigma->0) =    -1811.49123689
 
 d Force =-0.8995398E+00[-0.934E+00,-0.865E+00]  d Energy =-0.8999188E+00 0.379E-03
 d Force =-0.4669730E+01[-0.489E+01,-0.445E+01]  d Ewald  =-0.4669677E+01-0.528E-04


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


    POTLOK:  cpu time      0.1195: 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    20.264995    1.621327
  FORCE total and by dimension   28.082206   15.980289
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0222

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.491237  see above
  kinetic energy EKIN   =        21.341370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  552.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149867 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 2.086 BETA=-1.087
    WAVPRE:  cpu time      0.1887: real time      0.2182
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135731.25 KBytes
  max/ min on nodes  :       6985.78       4300.41

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.4651: real time      8.5823


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6892: real time      2.7077
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8140: real time      2.8332

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.8387866E+00  (-0.1519713E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9144336 magnetization 

  free energy =  -0.181065240897E+04  energy without entropy=  -0.181065240897E+04


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.0226: real time      1.0297
    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      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4444

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1583276E-02  (-0.1635261E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9138893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7160
  0.7160

  free energy =  -0.181065399225E+04  energy without entropy=  -0.181065399225E+04


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0271: real time      1.0348
    ORTHCH:  cpu time      0.0562: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4466

 eigenvalue-minimisations  :  1480
 total energy-change (2. order) :-0.2605854E-03  (-0.2632006E-03)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9138799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9372
  0.9372  0.9372

  free energy =  -0.181065425283E+04  energy without entropy=  -0.181065425283E+04


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      0.7586: real time      0.7640
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1156: real time      1.1234

 eigenvalue-minimisations  :  1053
 total energy-change (2. order) :-0.4082189E-04  (-0.4856027E-04)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9138799 magnetization 

  free energy =  -0.181065429366E+04  energy without entropy=  -0.181065429366E+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      0.5816: real time      0.5848
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1810.65429366 eV

  energy  without entropy=    -1810.65429366  energy(sigma->0) =    -1810.65429366
 
 d Force =-0.8364912E+00[-0.859E+00,-0.814E+00]  d Energy =-0.8369432E+00 0.452E-03
 d Force =-0.4928630E+01[-0.513E+01,-0.473E+01]  d Ewald  =-0.4928877E+01 0.247E-03


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


    POTLOK:  cpu time      0.0743: 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    21.772690    1.741696
  FORCE total and by dimension   30.167055   16.904274
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.654294  see above
  kinetic energy EKIN   =        20.507123
  kin. lattice  EKIN_LAT=         0.000000  (temperature  530.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.147171 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 2.067 BETA=-1.068
    WAVPRE:  cpu time      0.1948: real time      0.2007
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135737.43 KBytes
  max/ min on nodes  :       6985.51       4302.10

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.1430: real time      8.2068


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.6499: real time      2.6690
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0585: real time      0.0587
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.7831: real time      2.8030

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.7359946E+00  (-0.1448471E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9218548 magnetization 

  free energy =  -0.180991825820E+04  energy without entropy=  -0.180991825820E+04


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0892
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2593: real time      0.2608
  RMM-DIIS:  cpu time      1.0481: real time      1.0552
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5156: real time      1.5254

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1512075E-02  (-0.1560197E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9207059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  0.7328

  free energy =  -0.180991977028E+04  energy without entropy=  -0.180991977028E+04


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0688: real time      1.0763
    ORTHCH:  cpu time      0.0564: real time      0.0568
       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      1.4777: real time      1.4877

 eigenvalue-minimisations  :  1547
 total energy-change (2. order) :-0.2894928E-03  (-0.2879930E-03)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9202590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9390
  0.9390  0.9390

  free energy =  -0.180992005977E+04  energy without entropy=  -0.180992005977E+04


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0828
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.7365: real time      0.7422
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1142: real time      1.1232

 eigenvalue-minimisations  :  1030
 total energy-change (2. order) :-0.3433834E-04  (-0.4187023E-04)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9202590 magnetization 

  free energy =  -0.180992009411E+04  energy without entropy=  -0.180992009411E+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      0.5848: real time      0.5879
    FORCOR:  cpu time      0.1001: real time      0.1005
    FORHAR:  cpu time      0.0613: real time      0.0615
    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  =     -1809.92009411 eV

  energy  without entropy=    -1809.92009411  energy(sigma->0) =    -1809.92009411
 
 d Force =-0.7340244E+00[-0.747E+00,-0.721E+00]  d Energy =-0.7341995E+00 0.175E-03
 d Force =-0.5106702E+01[-0.529E+01,-0.492E+01]  d Ewald  =-0.5107087E+01 0.386E-03


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


    POTLOK:  cpu time      0.1054: real time      0.1058


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    22.980370    1.833023
  FORCE total and by dimension   31.748883   17.535549
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.920094  see above
  kinetic energy EKIN   =        19.774907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  511.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.145187 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.049 BETA=-1.049
    WAVPRE:  cpu time      0.1954: real time      0.2014
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135745.03 KBytes
  max/ min on nodes  :       6984.16       4302.73

    ORTHCH:  cpu time      0.2253: real time      0.2268
     LOOP+:  cpu time      8.2803: real time      8.3445


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7701: real time      2.7907
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8955: real time      2.9168

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6019628E+00  (-0.1660443E-02)
 number of electron    1199.9999740 magnetization 
 augmentation part      -31.9250936 magnetization 

  free energy =  -0.180931809702E+04  energy without entropy=  -0.180931809702E+04


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.0363: real time      1.0438
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4452: real time      1.4555

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1316613E-02  (-0.1375302E-02)
 number of electron    1199.9999740 magnetization 
 augmentation part      -31.9249125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7439
  0.7439

  free energy =  -0.180931941363E+04  energy without entropy=  -0.180931941363E+04


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2295
  RMM-DIIS:  cpu time      1.1161: real time      1.1247
    ORTHCH:  cpu time      0.0616: real time      0.0620
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0630: real time      0.0634
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5422: real time      1.5538

 eigenvalue-minimisations  :  1499
 total energy-change (2. order) :-0.2330787E-03  (-0.2280757E-03)
 number of electron    1199.9999740 magnetization 
 augmentation part      -31.9249250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9080
  0.9080  0.9080

  free energy =  -0.180931964671E+04  energy without entropy=  -0.180931964671E+04


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0840
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2593: real time      0.2611
  RMM-DIIS:  cpu time      0.7931: real time      0.7986
    ORTHCH:  cpu time      0.0604: real time      0.0607
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2106: real time      1.2189

 eigenvalue-minimisations  :  1015
 total energy-change (2. order) :-0.3434555E-04  (-0.4029570E-04)
 number of electron    1199.9999740 magnetization 
 augmentation part      -31.9249250 magnetization 

  free energy =  -0.180931968106E+04  energy without entropy=  -0.180931968106E+04


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




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


    CHARGE:  cpu time      0.0605: real time      0.0609
    FORLOC:  cpu time      0.0427: real time      0.0428
    FORNL :  cpu time      0.6306: real time      0.6342
    FORCOR:  cpu time      0.1065: real time      0.1069
    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  =     -1809.31968106 eV

  energy  without entropy=    -1809.31968106  energy(sigma->0) =    -1809.31968106
 
 d Force =-0.6005549E+00[-0.607E+00,-0.594E+00]  d Energy =-0.6004131E+00-0.142E-03
 d Force =-0.5205190E+01[-0.538E+01,-0.503E+01]  d Ewald  =-0.5205562E+01 0.372E-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    23.787640    1.887222
  FORCE total and by dimension   32.687649   17.831833
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.319681  see above
  kinetic energy EKIN   =        19.175503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  496.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.144178 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.032 BETA=-1.032
    WAVPRE:  cpu time      0.2014: real time      0.2072
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135747.98 KBytes
  max/ min on nodes  :       6983.78       4304.50

    ORTHCH:  cpu time      0.2341: real time      0.2354
     LOOP+:  cpu time      8.5337: real time      8.6020


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0629
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8465: real time      2.8664
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9742: real time      2.9950

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4502149E+00  (-0.1296338E-02)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9270079 magnetization 

  free energy =  -0.180886943176E+04  energy without entropy=  -0.180886943176E+04


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0419: real time      1.0491
    ORTHCH:  cpu time      0.0622: real time      0.0626
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4597: real time      1.4695

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1101775E-02  (-0.1144078E-02)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9261619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6701
  0.6701

  free energy =  -0.180887053354E+04  energy without entropy=  -0.180887053354E+04


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0265: real time      0.0266
    EDDIAG:  cpu time      0.2740: real time      0.2756
  RMM-DIIS:  cpu time      1.0170: real time      1.0242
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4863: real time      1.4962

 eigenvalue-minimisations  :  1456
 total energy-change (2. order) :-0.1840727E-03  (-0.1827201E-03)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9258764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8463
  0.8463  0.8463

  free energy =  -0.180887071761E+04  energy without entropy=  -0.180887071761E+04


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2901: real time      0.2923
  RMM-DIIS:  cpu time      0.7489: real time      0.7539
    ORTHCH:  cpu time      0.0638: real time      0.0642
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1747: real time      1.1835

 eigenvalue-minimisations  :   996
 total energy-change (2. order) :-0.2456767E-04  (-0.3113210E-04)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9258764 magnetization 

  free energy =  -0.180887074218E+04  energy without entropy=  -0.180887074218E+04


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




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


    CHARGE:  cpu time      0.0530: real time      0.0532
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5897: real time      0.5929
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1808.87074218 eV

  energy  without entropy=    -1808.87074218  energy(sigma->0) =    -1808.87074218
 
 d Force =-0.4492949E+00[-0.454E+00,-0.445E+00]  d Energy =-0.4489389E+00-0.356E-03
 d Force =-0.5230495E+01[-0.539E+01,-0.507E+01]  d Ewald  =-0.5230736E+01 0.241E-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    24.129379    1.898823
  FORCE total and by dimension   32.888572   17.793070
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.870742  see above
  kinetic energy EKIN   =        18.726565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  484.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.144177 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.018
    WAVPRE:  cpu time      0.1966: real time      0.2029
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135747.72 KBytes
  max/ min on nodes  :       6983.72       4306.50

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.4508: real time      8.5162


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7364: real time      2.7557
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8603: real time      2.8805

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2974174E+00  (-0.6918671E-03)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.9254622 magnetization 

  free energy =  -0.180857330018E+04  energy without entropy=  -0.180857330018E+04


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0190: real time      1.0260
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.4291: real time      1.4388

 eigenvalue-minimisations  :  1505
 total energy-change (2. order) :-0.9162085E-03  (-0.9566351E-03)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.9258119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6921
  0.6921

  free energy =  -0.180857421639E+04  energy without entropy=  -0.180857421639E+04


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0864
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.9998: real time      1.0098
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4317: real time      1.4444

 eigenvalue-minimisations  :  1433
 total energy-change (2. order) :-0.1704183E-03  (-0.1688267E-03)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.9260522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9114
  0.9114  0.9114

  free energy =  -0.180857438681E+04  energy without entropy=  -0.180857438681E+04


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2897: real time      0.2914
  RMM-DIIS:  cpu time      0.7098: real time      0.7147
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1280: real time      1.1355

 eigenvalue-minimisations  :   973
 total energy-change (2. order) :-0.2347162E-04  (-0.2804919E-04)
 number of electron    1199.9999745 magnetization 
 augmentation part      -31.9260522 magnetization 

  free energy =  -0.180857441028E+04  energy without entropy=  -0.180857441028E+04


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




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


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0379: real time      0.0384
    FORNL :  cpu time      0.6353: real time      0.6386
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1808.57441028 eV

  energy  without entropy=    -1808.57441028  energy(sigma->0) =    -1808.57441028
 
 d Force =-0.2970041E+00[-0.305E+00,-0.289E+00]  d Energy =-0.2963319E+00-0.672E-03
 d Force =-0.5191447E+01[-0.534E+01,-0.504E+01]  d Ewald  =-0.5191500E+01 0.525E-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    23.997506    1.867106
  FORCE total and by dimension   32.339230   17.449676
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.574410  see above
  kinetic energy EKIN   =        18.429137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  476.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.145274 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.009
    WAVPRE:  cpu time      0.1951: real time      0.2007
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135742.48 KBytes
  max/ min on nodes  :       6981.75       4308.12

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.2449: real time      8.3114


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7276: real time      2.7468
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8526: real time      2.8727

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1603657E+00  (-0.8723314E-03)
 number of electron    1199.9999748 magnetization 
 augmentation part      -31.9244259 magnetization 

  free energy =  -0.180841402113E+04  energy without entropy=  -0.180841402113E+04


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      1.0202: real time      1.0277
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4319: real time      1.4421

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.9995977E-03  (-0.1051823E-02)
 number of electron    1199.9999748 magnetization 
 augmentation part      -31.9234795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7192
  0.7192

  free energy =  -0.180841502073E+04  energy without entropy=  -0.180841502073E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0800
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2261: real time      0.2280
  RMM-DIIS:  cpu time      1.0463: real time      1.0536
    ORTHCH:  cpu time      0.0564: real time      0.0566
       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      1.4702: real time      1.4839

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2038191E-03  (-0.2046826E-03)
 number of electron    1199.9999748 magnetization 
 augmentation part      -31.9230989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8999
  0.8999  0.8999

  free energy =  -0.180841522454E+04  energy without entropy=  -0.180841522454E+04


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      0.7346: real time      0.7441
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0916: real time      1.1034

 eigenvalue-minimisations  :   989
 total energy-change (2. order) :-0.2131538E-04  (-0.2871776E-04)
 number of electron    1199.9999748 magnetization 
 augmentation part      -31.9230989 magnetization 

  free energy =  -0.180841524586E+04  energy without entropy=  -0.180841524586E+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      0.5853: real time      0.5884
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0506: real time      0.0509
    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  =     -1808.41524586 eV

  energy  without entropy=    -1808.41524586  energy(sigma->0) =    -1808.41524586
 
 d Force =-0.1601224E+00[-0.176E+00,-0.144E+00]  d Energy =-0.1591644E+00-0.958E-03
 d Force =-0.5097289E+01[-0.525E+01,-0.495E+01]  d Ewald  =-0.5097152E+01-0.137E-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    23.414113    1.795043
  FORCE total and by dimension   31.091054   16.851614
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.415246  see above
  kinetic energy EKIN   =        18.267954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  472.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.147292 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.008
    WAVPRE:  cpu time      0.2266: real time      0.2323
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135746.62 KBytes
  max/ min on nodes  :       6980.85       4308.48

    ORTHCH:  cpu time      0.2592: real time      0.2605
     LOOP+:  cpu time      8.2613: real time      8.3336


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0819
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8241: real time      2.8446
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9709: real time      2.9927

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5128653E-01  (-0.1606935E-02)
 number of electron    1199.9999750 magnetization 
 augmentation part      -31.9202781 magnetization 

  free energy =  -0.180836393802E+04  energy without entropy=  -0.180836393802E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2325
  RMM-DIIS:  cpu time      1.0254: real time      1.0331
    ORTHCH:  cpu time      0.0568: 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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4371: real time      1.4476

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1076107E-02  (-0.1118800E-02)
 number of electron    1199.9999750 magnetization 
 augmentation part      -31.9204997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6959
  0.6959

  free energy =  -0.180836501412E+04  energy without entropy=  -0.180836501412E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2318
  RMM-DIIS:  cpu time      0.9793: real time      0.9867
    ORTHCH:  cpu time      0.0554: 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      1.3895: real time      1.4012

 eigenvalue-minimisations  :  1420
 total energy-change (2. order) :-0.1787824E-03  (-0.1752981E-03)
 number of electron    1199.9999750 magnetization 
 augmentation part      -31.9205593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9036
  0.9036  0.9036

  free energy =  -0.180836519291E+04  energy without entropy=  -0.180836519291E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.7150: real time      0.7202
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0708: real time      1.0784

 eigenvalue-minimisations  :   988
 total energy-change (2. order) :-0.2565148E-04  (-0.3088629E-04)
 number of electron    1199.9999750 magnetization 
 augmentation part      -31.9205593 magnetization 

  free energy =  -0.180836521856E+04  energy without entropy=  -0.180836521856E+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      0.5840: real time      0.5873
    FORCOR:  cpu time      0.1009: real time      0.1015
    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  =     -1808.36521856 eV

  energy  without entropy=    -1808.36521856  energy(sigma->0) =    -1808.36521856
 
 d Force =-0.5115745E-01[-0.785E-01,-0.238E-01]  d Energy =-0.5002730E-01-0.113E-02
 d Force =-0.4954736E+01[-0.510E+01,-0.481E+01]  d Ewald  =-0.4954467E+01-0.269E-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    22.436054    1.690299
  FORCE total and by dimension   29.276829   16.056116
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.365219  see above
  kinetic energy EKIN   =        18.215365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  471.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149853 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.014
    WAVPRE:  cpu time      0.2120: real time      0.2185
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135744.72 KBytes
  max/ min on nodes  :       6980.42       4309.80

    ORTHCH:  cpu time      0.2649: real time      0.2669
     LOOP+:  cpu time      8.2789: real time      8.3480


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0656
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time      3.1823: real time      3.2059
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.3218: real time      3.3468

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2221714E-01  (-0.1235007E-02)
 number of electron    1199.9999753 magnetization 
 augmentation part      -31.9166731 magnetization 

  free energy =  -0.180838741004E+04  energy without entropy=  -0.180838741004E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2942: real time      0.2959
  RMM-DIIS:  cpu time      1.0596: real time      1.0668
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5409: real time      1.5510

 eigenvalue-minimisations  :  1506
 total energy-change (2. order) :-0.9847054E-03  (-0.1033303E-02)
 number of electron    1199.9999753 magnetization 
 augmentation part      -31.9158320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6952
  0.6952

  free energy =  -0.180838839475E+04  energy without entropy=  -0.180838839475E+04


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      1.0043: real time      1.0114
    ORTHCH:  cpu time      0.0985: real time      0.0990
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4633: real time      1.4733

 eigenvalue-minimisations  :  1406
 total energy-change (2. order) :-0.1639632E-03  (-0.1636421E-03)
 number of electron    1199.9999753 magnetization 
 augmentation part      -31.9155115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8991
  0.8991  0.8991

  free energy =  -0.180838855871E+04  energy without entropy=  -0.180838855871E+04


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2326: real time      0.2343
  RMM-DIIS:  cpu time      0.7101: real time      0.7151
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.0705: real time      1.0780

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2082372E-04  (-0.2760898E-04)
 number of electron    1199.9999753 magnetization 
 augmentation part      -31.9155115 magnetization 

  free energy =  -0.180838857953E+04  energy without entropy=  -0.180838857953E+04


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




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


    CHARGE:  cpu time      0.0517: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5865: real time      0.5898
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0494: 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  =     -1808.38857953 eV

  energy  without entropy=    -1808.38857953  energy(sigma->0) =    -1808.38857953
 
 d Force = 0.2272016E-01[-0.172E-01, 0.627E-01]  d Energy = 0.2336098E-01-0.641E-03
 d Force =-0.4767367E+01[-0.492E+01,-0.462E+01]  d Ewald  =-0.4767061E+01-0.305E-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    21.172936    1.564597
  FORCE total and by dimension   27.099618   15.142411
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.388580  see above
  kinetic energy EKIN   =        18.236602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  471.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151978 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.029
    WAVPRE:  cpu time      0.1836: real time      0.2300
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135746.40 KBytes
  max/ min on nodes  :       6978.03       4310.09

    ORTHCH:  cpu time      0.2265: real time      0.2277
     LOOP+:  cpu time      8.7392: real time      8.8481


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7698: real time      2.7895
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8960: real time      2.9167

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.6078463E-01  (-0.9104893E-03)
 number of electron    1199.9999758 magnetization 
 augmentation part      -31.9104654 magnetization 

  free energy =  -0.180844934334E+04  energy without entropy=  -0.180844934334E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2308: real time      0.2329
  RMM-DIIS:  cpu time      1.0534: real time      1.0608
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4666: real time      1.4771

 eigenvalue-minimisations  :  1505
 total energy-change (2. order) :-0.9578187E-03  (-0.1002396E-02)
 number of electron    1199.9999758 magnetization 
 augmentation part      -31.9110876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935

  free energy =  -0.180845030116E+04  energy without entropy=  -0.180845030116E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.0105: real time      1.0196
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4210: real time      1.4327

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1913996E-03  (-0.1932512E-03)
 number of electron    1199.9999758 magnetization 
 augmentation part      -31.9114128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9139
  0.9139  0.9139

  free energy =  -0.180845049256E+04  energy without entropy=  -0.180845049256E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      0.7083: real time      0.7131
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0666: real time      1.0741

 eigenvalue-minimisations  :   980
 total energy-change (2. order) :-0.2226874E-04  (-0.2937438E-04)
 number of electron    1199.9999758 magnetization 
 augmentation part      -31.9114128 magnetization 

  free energy =  -0.180845051483E+04  energy without entropy=  -0.180845051483E+04


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




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


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5817: real time      0.5852
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1808.45051483 eV

  energy  without entropy=    -1808.45051483  energy(sigma->0) =    -1808.45051483
 
 d Force = 0.6136047E-01[ 0.106E-01, 0.112E+00]  d Energy = 0.6193530E-01-0.575E-03
 d Force =-0.4535480E+01[-0.469E+01,-0.438E+01]  d Ewald  =-0.4535227E+01-0.254E-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    19.729934    1.432647
  FORCE total and by dimension   24.814175   14.169350
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.450515  see above
  kinetic energy EKIN   =        18.296710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  473.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.153804 eV

  maximum distance moved by ions :      0.31E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   494.117
 mean temperature <T/S>/<1/S>  :   494.117

 Prediction of Wavefunctions ALPHA= 2.044 BETA=-1.047
    WAVPRE:  cpu time      0.1981: real time      0.2090
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135752.35 KBytes
  max/ min on nodes  :       6976.41       4312.61

    ORTHCH:  cpu time      0.2237: real time      0.2253
     LOOP+:  cpu time      8.2156: real time      8.2873


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7499: real time      2.7718
       DOS:  cpu time      0.0128: real time      0.0128
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8935: real time      2.9164

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) :-0.7072695E-01  (-0.1264555E-02)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9062086 magnetization 

  free energy =  -0.180852121951E+04  energy without entropy=  -0.180852121951E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2506: real time      0.2524
  RMM-DIIS:  cpu time      1.0941: real time      1.1024
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5336: real time      1.5448

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) :-0.9482260E-03  (-0.1000150E-02)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9056055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  0.7805

  free energy =  -0.180852216774E+04  energy without entropy=  -0.180852216774E+04


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2371: real time      0.2389
  RMM-DIIS:  cpu time      1.0060: real time      1.5778
    ORTHCH:  cpu time      0.0583: real time      0.0587
       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      1.4284: real time      2.0031

 eigenvalue-minimisations  :  1435
 total energy-change (2. order) :-0.1620251E-03  (-0.1621845E-03)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9054524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9626
  0.9626  0.9626

  free energy =  -0.180852232976E+04  energy without entropy=  -0.180852232976E+04


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      0.7156: real time      0.7208
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0766: real time      1.0841

 eigenvalue-minimisations  :   988
 total energy-change (2. order) :-0.2441129E-04  (-0.2913881E-04)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9054524 magnetization 

  free energy =  -0.180852235418E+04  energy without entropy=  -0.180852235418E+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      0.5886: real time      0.5920
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1808.52235418 eV

  energy  without entropy=    -1808.52235418  energy(sigma->0) =    -1808.52235418
 
 d Force = 0.7151770E-01[ 0.131E-01, 0.130E+00]  d Energy = 0.7183934E-01-0.322E-03
 d Force =-0.4258494E+01[-0.441E+01,-0.410E+01]  d Ewald  =-0.4258366E+01-0.129E-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    18.227206    1.310037
  FORCE total and by dimension   22.690504   13.194331
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.522354  see above
  kinetic energy EKIN   =        18.367373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  475.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154981 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.057 BETA=-1.061
    WAVPRE:  cpu time      0.1857: real time      0.2332
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135760.05 KBytes
  max/ min on nodes  :       6976.14       4312.80

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.2989: real time      8.9807


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.5867: real time      2.6049
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7091: real time      2.7281

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.6235232E-01  (-0.1017800E-02)
 number of electron    1199.9999762 magnetization 
 augmentation part      -31.9000978 magnetization 

  free energy =  -0.180858468209E+04  energy without entropy=  -0.180858468209E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0599
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0226: real time      1.0299
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.4347: real time      1.4465

 eigenvalue-minimisations  :  1506
 total energy-change (2. order) :-0.1130460E-02  (-0.1162236E-02)
 number of electron    1199.9999762 magnetization 
 augmentation part      -31.9008417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7345
  0.7345

  free energy =  -0.180858581255E+04  energy without entropy=  -0.180858581255E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0846: real time      1.0924
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4989: real time      1.5091

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.2466021E-03  (-0.2485223E-03)
 number of electron    1199.9999762 magnetization 
 augmentation part      -31.9012569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8494
  0.8494  0.8494

  free energy =  -0.180858605915E+04  energy without entropy=  -0.180858605915E+04


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      0.7521: real time      0.7583
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1112: real time      1.1197

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3032565E-04  (-0.3499543E-04)
 number of electron    1199.9999762 magnetization 
 augmentation part      -31.9012569 magnetization 

  free energy =  -0.180858608947E+04  energy without entropy=  -0.180858608947E+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      0.6242: real time      0.6277
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1808.58608947 eV

  energy  without entropy=    -1808.58608947  energy(sigma->0) =    -1808.58608947
 
 d Force = 0.6368766E-01[ 0.181E-02, 0.126E+00]  d Energy = 0.6373530E-01-0.476E-04
 d Force =-0.3938135E+01[-0.410E+01,-0.378E+01]  d Ewald  =-0.3938146E+01 0.112E-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    16.752275    1.208739
  FORCE total and by dimension   20.935976   12.254640
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.586089  see above
  kinetic energy EKIN   =        18.430591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  476.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155499 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.060 BETA=-1.064
    WAVPRE:  cpu time      0.1958: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135757.18 KBytes
  max/ min on nodes  :       6975.14       4311.55

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.1530: real time      8.2471


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.6005: real time      2.6191
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7234: real time      2.7428

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.4697902E-01  (-0.1948923E-02)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8963733 magnetization 

  free energy =  -0.180863303817E+04  energy without entropy=  -0.180863303817E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0107: real time      1.0179
    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      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4207: real time      1.4304

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) :-0.1326926E-02  (-0.1354880E-02)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8956951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7020
  0.7020

  free energy =  -0.180863436510E+04  energy without entropy=  -0.180863436510E+04


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0268: real time      1.0341
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.4356: real time      1.4455

 eigenvalue-minimisations  :  1482
 total energy-change (2. order) :-0.2259183E-03  (-0.2224923E-03)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8954375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  0.8148  0.8148

  free energy =  -0.180863459101E+04  energy without entropy=  -0.180863459101E+04


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0867
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.7564: real time      0.7617
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1414: real time      1.1490

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3432412E-04  (-0.3764535E-04)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.8954375 magnetization 

  free energy =  -0.180863462534E+04  energy without entropy=  -0.180863462534E+04


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




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


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0390: real time      0.0391
    FORNL :  cpu time      0.6006: real time      0.6038
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0496: real time      0.0502
    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  =     -1808.63462534 eV

  energy  without entropy=    -1808.63462534  energy(sigma->0) =    -1808.63462534
 
 d Force = 0.4902545E-01[-0.125E-01, 0.111E+00]  d Energy = 0.4853586E-01 0.490E-03
 d Force =-0.3582613E+01[-0.375E+01,-0.342E+01]  d Ewald  =-0.3582749E+01 0.136E-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    15.362095    1.133853
  FORCE total and by dimension   19.638918   11.377182
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.634625  see above
  kinetic energy EKIN   =        18.479347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  478.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155278 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.049 BETA=-1.054
    WAVPRE:  cpu time      0.1863: real time      0.2337
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135765.16 KBytes
  max/ min on nodes  :       6972.96       4312.61

    ORTHCH:  cpu time      0.2576: real time      0.2590
     LOOP+:  cpu time      8.1081: real time      8.2129


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.3811: real time      2.3975
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.5038: real time      2.5211

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.3112475E-01  (-0.2418253E-02)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8899635 magnetization 

  free energy =  -0.180866571577E+04  energy without entropy=  -0.180866571577E+04


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.0144: real time      1.0218
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4271: real time      1.4381

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1745351E-02  (-0.1785280E-02)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8912620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7502
  0.7502

  free energy =  -0.180866746112E+04  energy without entropy=  -0.180866746112E+04


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0448: real time      1.0527
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4538: real time      1.4642

 eigenvalue-minimisations  :  1533
 total energy-change (2. order) :-0.2872824E-03  (-0.2812667E-03)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8919079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8307
  0.8307  0.8307

  free energy =  -0.180866774840E+04  energy without entropy=  -0.180866774840E+04


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0828
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      0.7816: real time      0.7872
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1585: real time      1.1710

 eigenvalue-minimisations  :  1068
 total energy-change (2. order) :-0.4599569E-04  (-0.5004894E-04)
 number of electron    1199.9999769 magnetization 
 augmentation part      -31.8919079 magnetization 

  free energy =  -0.180866779440E+04  energy without entropy=  -0.180866779440E+04


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




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


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6126: real time      0.6167
    FORCOR:  cpu time      0.1131: real time      0.1136
    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  =     -1808.66779440 eV

  energy  without entropy=    -1808.66779440  energy(sigma->0) =    -1808.66779440
 
 d Force = 0.3389386E-01[-0.263E-01, 0.941E-01]  d Energy = 0.3316906E-01 0.725E-03
 d Force =-0.3209486E+01[-0.338E+01,-0.304E+01]  d Ewald  =-0.3209708E+01 0.222E-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    14.083792    1.081809
  FORCE total and by dimension   18.737475   10.580187
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.667794  see above
  kinetic energy EKIN   =        18.512909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  479.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154885 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.029 BETA=-1.033
    WAVPRE:  cpu time      0.1935: real time      0.2026
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135772.96 KBytes
  max/ min on nodes  :       6972.03       4313.23

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      7.9293: real time      8.0233


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.4085: real time      2.4271
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.5322: real time      2.5516

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1565057E-01  (-0.2550183E-02)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8876847 magnetization 

  free energy =  -0.180868339897E+04  energy without entropy=  -0.180868339897E+04


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0419: real time      1.0491
    ORTHCH:  cpu time      0.0584: real time      0.0587
       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      1.4579: real time      1.4677

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2304657E-02  (-0.2333477E-02)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8876932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6493
  0.6493

  free energy =  -0.180868570363E+04  energy without entropy=  -0.180868570363E+04


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.1154: real time      1.1236
    ORTHCH:  cpu time      0.0557: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5241: real time      1.5352

 eigenvalue-minimisations  :  1629
 total energy-change (2. order) :-0.4234920E-03  (-0.4301221E-03)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8875977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110  0.7110

  free energy =  -0.180868612712E+04  energy without entropy=  -0.180868612712E+04


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0649
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8064: real time      0.8126
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1666: real time      1.1770

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.5801862E-04  (-0.6718172E-04)
 number of electron    1199.9999771 magnetization 
 augmentation part      -31.8875977 magnetization 

  free energy =  -0.180868618514E+04  energy without entropy=  -0.180868618514E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5821: real time      0.5858
    FORCOR:  cpu time      0.1049: real time      0.1054
    FORHAR:  cpu time      0.0542: real time      0.0544
    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  =     -1808.68618514 eV

  energy  without entropy=    -1808.68618514  energy(sigma->0) =    -1808.68618514
 
 d Force = 0.1905357E-01[-0.395E-01, 0.776E-01]  d Energy = 0.1839075E-01 0.663E-03
 d Force =-0.2844235E+01[-0.303E+01,-0.266E+01]  d Ewald  =-0.2844497E+01 0.262E-03


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


    POTLOK:  cpu time      0.0835: 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    12.912462    1.043519
  FORCE total and by dimension   18.074282    9.866029
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.686185  see above
  kinetic energy EKIN   =        18.531329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  479.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154856 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
    WAVPRE:  cpu time      0.2232: real time      0.2315
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135772.99 KBytes
  max/ min on nodes  :       6970.77       4314.06

    ORTHCH:  cpu time      0.2665: real time      0.2686
     LOOP+:  cpu time      8.1191: real time      8.1901


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0648
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time      2.5633: real time      2.5825
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0640: real time      0.0643
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      2.7086: real time      2.7289

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.2376858E-02  (-0.4079716E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8826671 magnetization 

  free energy =  -0.180868375027E+04  energy without entropy=  -0.180868375027E+04


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0867
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2478: real time      0.2496
  RMM-DIIS:  cpu time      1.0657: real time      1.0735
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5259: real time      1.5368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2730404E-02  (-0.2751244E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8846072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6067
  0.6067

  free energy =  -0.180868648067E+04  energy without entropy=  -0.180868648067E+04


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2405: real time      0.2421
  RMM-DIIS:  cpu time      1.1225: real time      1.1342
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5487: real time      1.5631

 eigenvalue-minimisations  :  1589
 total energy-change (2. order) :-0.3928526E-03  (-0.4047563E-03)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8857400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7380
  0.7380  0.7380

  free energy =  -0.180868687352E+04  energy without entropy=  -0.180868687352E+04


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      0.8166: real time      0.8227
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1794: real time      1.1880

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.6367918E-04  (-0.7212434E-04)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8857400 magnetization 

  free energy =  -0.180868693720E+04  energy without entropy=  -0.180868693720E+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      0.5868: real time      0.5902
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1808.68693720 eV

  energy  without entropy=    -1808.68693720  energy(sigma->0) =    -1808.68693720
 
 d Force = 0.1328071E-02[-0.567E-01, 0.593E-01]  d Energy = 0.7520600E-03 0.576E-03
 d Force =-0.2516809E+01[-0.272E+01,-0.231E+01]  d Ewald  =-0.2517091E+01 0.283E-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    11.840406    1.009961
  FORCE total and by dimension   17.493044    9.244513
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.686937  see above
  kinetic energy EKIN   =        18.531631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  479.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155306 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.975
    WAVPRE:  cpu time      0.1882: real time      0.2272
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135775.45 KBytes
  max/ min on nodes  :       6968.83       4313.22

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.3056: real time      8.4078


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.0717: real time      2.0866
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.1958: real time      2.2119

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3038147E-01  (-0.4493385E-02)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.8835598 magnetization 

  free energy =  -0.180865649206E+04  energy without entropy=  -0.180865649206E+04


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.0207: real time      1.0285
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3408733E-02  (-0.3468374E-02)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8840405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750

  free energy =  -0.180865990079E+04  energy without entropy=  -0.180865990079E+04


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0664: real time      0.0669
    SETDIJ:  cpu time      0.0124: real time      0.0126
    EDDIAG:  cpu time      0.2821: real time      0.2837
  RMM-DIIS:  cpu time      1.0938: real time      1.1024
    ORTHCH:  cpu time      0.0650: real time      0.0653
       DOS:  cpu time      0.0012: 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      1.5731: real time      1.5847

 eigenvalue-minimisations  :  1604
 total energy-change (2. order) :-0.4071818E-03  (-0.4378059E-03)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8841071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8624
  0.8624  0.8624

  free energy =  -0.180866030797E+04  energy without entropy=  -0.180866030797E+04


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0759
    SETDIJ:  cpu time      0.0151: real time      0.0151
    EDDIAG:  cpu time      0.2379: real time      0.2393
  RMM-DIIS:  cpu time      0.8328: real time      0.8389
    ORTHCH:  cpu time      0.0599: real time      0.0602
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2217: real time      1.2302

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.6406347E-04  (-0.7958354E-04)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.8841071 magnetization 

  free energy =  -0.180866037203E+04  energy without entropy=  -0.180866037203E+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      0.5853: real time      0.5887
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0494: 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  =     -1808.66037203 eV

  energy  without entropy=    -1808.66037203  energy(sigma->0) =    -1808.66037203
 
 d Force =-0.2592574E-01[-0.858E-01, 0.339E-01]  d Energy =-0.2656517E-01 0.639E-03
 d Force =-0.2255058E+01[-0.248E+01,-0.203E+01]  d Ewald  =-0.2255355E+01 0.297E-03


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


    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    10.885177    0.977222
  FORCE total and by dimension   16.925988    8.708237
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.660372  see above
  kinetic energy EKIN   =        18.504370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  478.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.156002 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 1.941 BETA=-0.946
    WAVPRE:  cpu time      0.1913: real time      0.2035
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135776.24 KBytes
  max/ min on nodes  :       6969.23       4313.02

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      7.7665: real time      7.8352


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.0398: real time      2.0543
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1647: real time      2.1802

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.7415221E-01  (-0.5993002E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8822079 magnetization 

  free energy =  -0.180858615576E+04  energy without entropy=  -0.180858615576E+04


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1037: real time      0.1056
    SETDIJ:  cpu time      0.0153: real time      0.0153
    EDDIAG:  cpu time      0.2511: real time      0.2527
  RMM-DIIS:  cpu time      1.0185: real time      1.0259
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4985: real time      1.5099

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4260093E-02  (-0.4322101E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8843664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7103
  0.7103

  free energy =  -0.180859041585E+04  energy without entropy=  -0.180859041585E+04


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.1261: real time      1.1376
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5373: real time      1.5514

 eigenvalue-minimisations  :  1607
 total energy-change (2. order) :-0.4410693E-03  (-0.4903428E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8854173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  0.8113  0.8113

  free energy =  -0.180859085692E+04  energy without entropy=  -0.180859085692E+04


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.9173: real time      0.9255
    ORTHCH:  cpu time      0.0839: real time      0.0846
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3032: real time      1.3141

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.8342826E-04  (-0.9886636E-04)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8854173 magnetization 

  free energy =  -0.180859094035E+04  energy without entropy=  -0.180859094035E+04


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




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


    CHARGE:  cpu time      0.0493: real time      0.0495
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5973: real time      0.6009
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0497: real time      0.0498
    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  =     -1808.59094035 eV

  energy  without entropy=    -1808.59094035  energy(sigma->0) =    -1808.59094035
 
 d Force =-0.6855431E-01[-0.131E+00,-0.585E-02]  d Energy =-0.6943168E-01 0.877E-03
 d Force =-0.2077953E+01[-0.232E+01,-0.183E+01]  d Ewald  =-0.2078283E+01 0.330E-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    10.067255    0.945593
  FORCE total and by dimension   16.378158    8.261315
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.590940  see above
  kinetic energy EKIN   =        18.434386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  476.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.156554 eV

  maximum distance moved by ions :      0.43E-02

 Prediction of Wavefunctions ALPHA= 1.916 BETA=-0.921
    WAVPRE:  cpu time      0.1979: real time      0.2044
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135775.98 KBytes
  max/ min on nodes  :       6968.21       4312.66

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      7.8630: real time      7.9607


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.0478: real time      2.0625
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.1718: real time      2.1875

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1348255E+00  (-0.8132691E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8871281 magnetization 

  free energy =  -0.180845603139E+04  energy without entropy=  -0.180845603139E+04


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0877
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2278: real time      0.2296
  RMM-DIIS:  cpu time      1.0229: real time      1.0303
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4589: real time      1.4692

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5107213E-02  (-0.5135405E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8876851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374

  free energy =  -0.180846113860E+04  energy without entropy=  -0.180846113860E+04


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      1.0941: real time      1.1019
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      1.5027: real time      1.5132

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.4764416E-03  (-0.5345604E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8880327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7180
  0.7180  0.7180

  free energy =  -0.180846161504E+04  energy without entropy=  -0.180846161504E+04


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2317: real time      0.2349
  RMM-DIIS:  cpu time      0.9005: real time      0.9073
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3129: real time      1.3241

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1022298E-03  (-0.1150811E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8881916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9137
  0.6576  1.0417  1.0417

  free energy =  -0.180846171727E+04  energy without entropy=  -0.180846171727E+04


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.6864: real time      0.6914
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0444: real time      1.0519

 eigenvalue-minimisations  :   955
 total energy-change (2. order) :-0.1834382E-04  (-0.1989079E-04)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.8881916 magnetization 

  free energy =  -0.180846173562E+04  energy without entropy=  -0.180846173562E+04


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




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


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6062: real time      0.6097
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1808.46173562 eV

  energy  without entropy=    -1808.46173562  energy(sigma->0) =    -1808.46173562
 
 d Force =-0.1287982E+00[-0.195E+00,-0.627E-01]  d Energy =-0.1292047E+00 0.407E-03
 d Force =-0.1991221E+01[-0.226E+01,-0.173E+01]  d Ewald  =-0.1991570E+01 0.349E-03


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


    POTLOK:  cpu time      0.0746: 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     9.444024    0.920385
  FORCE total and by dimension   15.941528    7.911361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.461736  see above
  kinetic energy EKIN   =        18.304334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  473.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.157401 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 1.900 BETA=-0.906
    WAVPRE:  cpu time      0.1861: real time      0.2263
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135776.83 KBytes
  max/ min on nodes  :       6966.86       4312.66

    ORTHCH:  cpu time      0.2232: real time      0.2248
     LOOP+:  cpu time      8.8466: real time      8.9510


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.1346: real time      2.1526
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2593: real time      2.2782

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2105012E+00  (-0.1086399E-01)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8912537 magnetization 

  free energy =  -0.180825121606E+04  energy without entropy=  -0.180825121606E+04


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0610
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2367: real time      0.2384
  RMM-DIIS:  cpu time      1.1236: real time      1.1320
    ORTHCH:  cpu time      0.0615: real time      0.0618
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0628: real time      0.0632
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5578: real time      1.5702

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5916871E-02  (-0.6045599E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8927997 magnetization 

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

  free energy =  -0.180825713294E+04  energy without entropy=  -0.180825713294E+04


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.2618: real time      0.2638
  RMM-DIIS:  cpu time      1.2261: real time      1.2350
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6865: real time      1.6986

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.6048664E-03  (-0.6836264E-03)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8937036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1860
  1.1860  1.1860

  free energy =  -0.180825773780E+04  energy without entropy=  -0.180825773780E+04


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0617
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2472: real time      0.2488
  RMM-DIIS:  cpu time      0.9395: real time      0.9462
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3758: real time      1.3854

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.1212841E-03  (-0.1292134E-03)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8936058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1441
  1.3463  1.3463  0.7396

  free energy =  -0.180825785909E+04  energy without entropy=  -0.180825785909E+04


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2365: real time      0.2380
  RMM-DIIS:  cpu time      0.7106: real time      0.7170
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.0774: real time      1.0862

 eigenvalue-minimisations  :   961
 total energy-change (2. order) :-0.2313984E-04  (-0.2323018E-04)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.8936058 magnetization 

  free energy =  -0.180825788223E+04  energy without entropy=  -0.180825788223E+04


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




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


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5907: real time      0.5939
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1808.25788223 eV

  energy  without entropy=    -1808.25788223  energy(sigma->0) =    -1808.25788223
 
 d Force =-0.2035447E+00[-0.271E+00,-0.136E+00]  d Energy =-0.2038534E+00 0.309E-03
 d Force =-0.1986544E+01[-0.227E+01,-0.171E+01]  d Ewald  =-0.1986882E+01 0.338E-03


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


    POTLOK:  cpu time      0.0875: 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     9.037933    0.906840
  FORCE total and by dimension   15.706927    7.646021
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.257882  see above
  kinetic energy EKIN   =        18.099945
  kin. lattice  EKIN_LAT=         0.000000  (temperature  468.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.157937 eV

  maximum distance moved by ions :      0.48E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   476.588
 mean temperature <T/S>/<1/S>  :   476.588

 Prediction of Wavefunctions ALPHA= 1.903 BETA=-0.911
    WAVPRE:  cpu time      0.2034: real time      0.2398
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135772.70 KBytes
  max/ min on nodes  :       6966.28       4311.40

    ORTHCH:  cpu time      0.2341: real time      0.2354
     LOOP+:  cpu time      9.3435: real time      9.4702


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.1350: real time      2.1503
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2598: real time      2.2759

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.2938177E+00  (-0.1271940E-01)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.9006812 magnetization 

  free energy =  -0.180796404135E+04  energy without entropy=  -0.180796404135E+04


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0847
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0228: real time      1.0298
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0534: real time      0.0536
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4621: real time      1.4718

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6684829E-02  (-0.6784043E-02)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.9013083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7396
  0.7396

  free energy =  -0.180797072618E+04  energy without entropy=  -0.180797072618E+04


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2351: real time      0.2366
  RMM-DIIS:  cpu time      1.1290: real time      1.1371
    ORTHCH:  cpu time      0.0563: 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      1.5458: real time      1.5576

 eigenvalue-minimisations  :  1659
 total energy-change (2. order) :-0.6211740E-03  (-0.7177361E-03)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.9017127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  0.6836  0.6836

  free energy =  -0.180797134735E+04  energy without entropy=  -0.180797134735E+04


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.9200: real time      0.9265
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3298: real time      1.3388

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) :-0.1239326E-03  (-0.1399532E-03)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.9017963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6989
  0.6190  0.7389  0.7389

  free energy =  -0.180797147128E+04  energy without entropy=  -0.180797147128E+04


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      0.6898: real time      0.6953
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0457: real time      1.0570

 eigenvalue-minimisations  :   961
 total energy-change (2. order) :-0.1896612E-04  (-0.2244707E-04)
 number of electron    1199.9999777 magnetization 
 augmentation part      -31.9017963 magnetization 

  free energy =  -0.180797149025E+04  energy without entropy=  -0.180797149025E+04


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




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


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6180: real time      0.6222
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0626: real time      0.0629
    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  =     -1807.97149025 eV

  energy  without entropy=    -1807.97149025  energy(sigma->0) =    -1807.97149025
 
 d Force =-0.2862440E+00[-0.353E+00,-0.219E+00]  d Energy =-0.2863920E+00 0.148E-03
 d Force =-0.2044135E+01[-0.233E+01,-0.176E+01]  d Ewald  =-0.2044405E+01 0.271E-03


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


    POTLOK:  cpu time      0.0741: 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     8.879274    0.909839
  FORCE total and by dimension   15.758866    7.462373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.971490  see above
  kinetic energy EKIN   =        17.813394
  kin. lattice  EKIN_LAT=         0.000000  (temperature  460.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.158096 eV

  maximum distance moved by ions :      0.49E-02

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.943
    WAVPRE:  cpu time      0.1941: real time      0.1999
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135767.19 KBytes
  max/ min on nodes  :       6964.91       4311.69

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      9.0336: real time      9.1099


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.0567: real time      2.0715
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1807: real time      2.1964

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.3763472E+00  (-0.1465289E-01)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.9117123 magnetization 

  free energy =  -0.180759512406E+04  energy without entropy=  -0.180759512406E+04


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2312: real time      0.2329
  RMM-DIIS:  cpu time      1.0262: real time      1.0338
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4435: real time      1.4540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6942855E-02  (-0.6938768E-02)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.9118825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3357
  0.3357

  free energy =  -0.180760206691E+04  energy without entropy=  -0.180760206691E+04


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      1.1153: real time      1.1272
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5321: real time      1.5466

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5425293E-03  (-0.6400277E-03)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.9121745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5589
  0.5589  0.5589

  free energy =  -0.180760260944E+04  energy without entropy=  -0.180760260944E+04


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.9050: real time      0.9126
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3139: real time      1.3239

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.1251292E-03  (-0.1384591E-03)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.9122722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2758
  0.7196  1.5539  1.5539

  free energy =  -0.180760273457E+04  energy without entropy=  -0.180760273457E+04


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      0.7574: real time      0.7636
    ORTHCH:  cpu time      0.0657: real time      0.0662
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1213: real time      1.1312

 eigenvalue-minimisations  :   986
 total energy-change (2. order) :-0.2106436E-04  (-0.2698148E-04)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.9122722 magnetization 

  free energy =  -0.180760275563E+04  energy without entropy=  -0.180760275563E+04


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




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


    CHARGE:  cpu time      0.0641: real time      0.0645
    FORLOC:  cpu time      0.0465: real time      0.0467
    FORNL :  cpu time      0.6740: real time      0.6783
    FORCOR:  cpu time      0.1129: real time      0.1135
    FORHAR:  cpu time      0.0570: 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  =     -1807.60275563 eV

  energy  without entropy=    -1807.60275563  energy(sigma->0) =    -1807.60275563
 
 d Force =-0.3687935E+00[-0.433E+00,-0.304E+00]  d Energy =-0.3687346E+00-0.589E-04
 d Force =-0.2136502E+01[-0.242E+01,-0.185E+01]  d Ewald  =-0.2136645E+01 0.143E-03


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


    POTLOK:  cpu time      0.0841: 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     8.964057    0.929339
  FORCE total and by dimension   16.096622    7.352774
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.602756  see above
  kinetic energy EKIN   =        17.444849
  kin. lattice  EKIN_LAT=         0.000000  (temperature  451.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.157907 eV

  maximum distance moved by ions :      0.50E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.000
    WAVPRE:  cpu time      0.2111: real time      0.2177
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135766.29 KBytes
  max/ min on nodes  :       6965.61       4311.26

    ORTHCH:  cpu time      0.2460: real time      0.2476
     LOOP+:  cpu time      9.1191: real time      9.1986


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time      2.2428: real time      2.2595
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.3739: real time      2.3916

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4493955E+00  (-0.1562064E-01)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.9238860 magnetization 

  free energy =  -0.180715333903E+04  energy without entropy=  -0.180715333903E+04


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2389: real time      0.2406
  RMM-DIIS:  cpu time      1.0397: real time      1.0470
    ORTHCH:  cpu time      0.0922: real time      0.0927
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4984: real time      1.5088

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6615606E-02  (-0.7678729E-02)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.9248326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3897
  1.3897

  free energy =  -0.180715995464E+04  energy without entropy=  -0.180715995464E+04


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2456: real time      0.2471
  RMM-DIIS:  cpu time      1.1191: real time      1.1271
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      1.5460: real time      1.5566

 eigenvalue-minimisations  :  1635
 total energy-change (2. order) :-0.4975102E-03  (-0.7123796E-03)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.9254648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5143
  1.0240  2.0045

  free energy =  -0.180716045215E+04  energy without entropy=  -0.180716045215E+04


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      0.9521: real time      0.9588
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0534: real time      0.0536
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3642: real time      1.3735

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) :-0.1469096E-03  (-0.1587413E-03)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.9252789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3518
  2.0373  1.1049  0.9133

  free energy =  -0.180716059906E+04  energy without entropy=  -0.180716059906E+04


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




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      0.6946: real time      0.7001
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0539: real time      1.0616

 eigenvalue-minimisations  :   969
 total energy-change (2. order) :-0.2203131E-04  (-0.2493783E-04)
 number of electron    1199.9999767 magnetization 
 augmentation part      -31.9252789 magnetization 

  free energy =  -0.180716062109E+04  energy without entropy=  -0.180716062109E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5828: real time      0.5861
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1807.16062109 eV

  energy  without entropy=    -1807.16062109  energy(sigma->0) =    -1807.16062109
 
 d Force =-0.4419943E+00[-0.502E+00,-0.382E+00]  d Energy =-0.4421345E+00 0.140E-03
 d Force =-0.2234596E+01[-0.252E+01,-0.195E+01]  d Ewald  =-0.2234580E+01-0.161E-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     9.259090    0.963472
  FORCE total and by dimension   16.687833    7.305753
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.160621  see above
  kinetic energy EKIN   =        17.003587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.157035 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 2.047 BETA=-1.056
    WAVPRE:  cpu time      0.1870: real time      0.2188
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135772.86 KBytes
  max/ min on nodes  :       6966.01       4311.30

    ORTHCH:  cpu time      0.2242: real time      0.2258
     LOOP+:  cpu time      9.1730: real time      9.2711


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.1582: real time      2.1733
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2825: real time      2.2986

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.5075320E+00  (-0.1861421E-01)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9425067 magnetization 

  free energy =  -0.180665306704E+04  energy without entropy=  -0.180665306704E+04


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2337: real time      0.2351
  RMM-DIIS:  cpu time      1.0525: real time      1.0600
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0640: real time      0.0643
    MIXING:  cpu time      0.0137: real time      0.0137
    --------------------------------------------
      LOOP:  cpu time      1.4925: real time      1.5027

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7561170E-02  (-0.7729102E-02)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9404560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2593
  0.2593

  free energy =  -0.180666062821E+04  energy without entropy=  -0.180666062821E+04


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2628: real time      0.2644
  RMM-DIIS:  cpu time      1.1470: real time      1.1552
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5910: real time      1.6021

 eigenvalue-minimisations  :  1662
 total energy-change (2. order) :-0.4853184E-03  (-0.6369772E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9398040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2421
  1.2421  1.2421

  free energy =  -0.180666111353E+04  energy without entropy=  -0.180666111353E+04


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      0.9897: real time      0.9970
    ORTHCH:  cpu time      0.0566: real time      0.0568
       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      1.4019: real time      1.4116

 eigenvalue-minimisations  :  1455
 total energy-change (2. order) :-0.2639882E-04  (-0.1655886E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9404738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4607
  2.1461  1.4368  0.7993

  free energy =  -0.180666113993E+04  energy without entropy=  -0.180666113993E+04


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2538: real time      0.2571
  RMM-DIIS:  cpu time      0.9207: real time      0.9284
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3028: real time      1.3147

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.6875232E-04  (-0.5868878E-04)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.9404738 magnetization 

  free energy =  -0.180666120868E+04  energy without entropy=  -0.180666120868E+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      0.6309: real time      0.6344
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0518: real time      0.0521
    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  =     -1806.66120868 eV

  energy  without entropy=    -1806.66120868  energy(sigma->0) =    -1806.66120868
 
 d Force =-0.4994109E+00[-0.554E+00,-0.445E+00]  d Energy =-0.4994124E+00 0.146E-05
 d Force =-0.2312350E+01[-0.258E+01,-0.204E+01]  d Ewald  =-0.2312164E+01-0.186E-03


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


    POTLOK:  cpu time      0.0769: real time      0.0963


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.711284    1.007338
  FORCE total and by dimension   17.447606    7.303902
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.661209  see above
  kinetic energy EKIN   =        16.505272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155936 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 2.080 BETA=-1.088
    WAVPRE:  cpu time      0.1856: real time      0.2192
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135780.10 KBytes
  max/ min on nodes  :       6966.70       4312.55

    ORTHCH:  cpu time      0.2242: real time      0.2259
     LOOP+:  cpu time      9.4588: real time      9.5812


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.1596: real time      2.1770
       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      2.2827: real time      2.3009

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.5444622E+00  (-0.2134897E-01)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9591144 magnetization 

  free energy =  -0.180611667774E+04  energy without entropy=  -0.180611667774E+04


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4243: real time      0.4259
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2638: real time      0.2657
  RMM-DIIS:  cpu time      1.0165: real time      1.0241
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8249: real time      1.8365

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7480630E-02  (-0.8571984E-02)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9570950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1179
  1.1179

  free energy =  -0.180612415837E+04  energy without entropy=  -0.180612415837E+04


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.1498: real time      1.1592
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5620: real time      1.5739

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) :-0.6204803E-03  (-0.8140726E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9564574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2844
  1.1824  1.3864

  free energy =  -0.180612477885E+04  energy without entropy=  -0.180612477885E+04


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      0.9753: real time      0.9827
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3890: real time      1.3993

 eigenvalue-minimisations  :  1388
 total energy-change (2. order) :-0.1365435E-03  (-0.1653934E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9567271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1643
  1.3802  1.3802  0.7323

  free energy =  -0.180612491539E+04  energy without entropy=  -0.180612491539E+04


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2301
  RMM-DIIS:  cpu time      0.7304: real time      0.7361
    ORTHCH:  cpu time      0.0606: real time      0.0609
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0921: real time      1.1005

 eigenvalue-minimisations  :   980
 total energy-change (2. order) :-0.2555144E-04  (-0.2730298E-04)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9567271 magnetization 

  free energy =  -0.180612494094E+04  energy without entropy=  -0.180612494094E+04


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




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


    CHARGE:  cpu time      0.0584: real time      0.0588
    FORLOC:  cpu time      0.0426: real time      0.0428
    FORNL :  cpu time      0.6301: real time      0.6340
    FORCOR:  cpu time      0.1059: real time      0.1063
    FORHAR:  cpu time      0.0544: 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  =     -1806.12494094 eV

  energy  without entropy=    -1806.12494094  energy(sigma->0) =    -1806.12494094
 
 d Force =-0.5360377E+00[-0.584E+00,-0.488E+00]  d Energy =-0.5362677E+00 0.230E-03
 d Force =-0.2349051E+01[-0.260E+01,-0.209E+01]  d Ewald  =-0.2348711E+01-0.340E-03


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


    POTLOK:  cpu time      0.0795: 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    10.273713    1.056004
  FORCE total and by dimension   18.290522    7.337123
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.124941  see above
  kinetic energy EKIN   =        15.970520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154421 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 2.085 BETA=-1.091
    WAVPRE:  cpu time      0.2042: real time      0.2107
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135782.05 KBytes
  max/ min on nodes  :       6967.62       4311.99

    ORTHCH:  cpu time      0.2360: real time      0.2374
     LOOP+:  cpu time      9.5932: real time      9.6848


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.1512: real time      2.1669
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0531: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2781: real time      2.2947

 eigenvalue-minimisations  :  1980
 total energy-change (2. order) : 0.5582487E+00  (-0.2515083E-01)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9735717 magnetization 

  free energy =  -0.180556666673E+04  energy without entropy=  -0.180556666673E+04


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2381: real time      0.2395
  RMM-DIIS:  cpu time      1.1285: real time      1.1358
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5492: real time      1.5591

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7776296E-02  (-0.7935415E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9733271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5480
  0.5480

  free energy =  -0.180557444303E+04  energy without entropy=  -0.180557444303E+04


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2323: real time      0.2340
  RMM-DIIS:  cpu time      1.1884: real time      1.1996
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6017: real time      1.6158

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.5949313E-03  (-0.7242462E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9733952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1513
  1.1513  1.1513

  free energy =  -0.180557503796E+04  energy without entropy=  -0.180557503796E+04


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0716: real time      0.0721
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      0.9337: real time      0.9405
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3599: real time      1.3693

 eigenvalue-minimisations  :  1341
 total energy-change (2. order) :-0.1161311E-03  (-0.1489917E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9736157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3848
  1.6795  1.6795  0.7953

  free energy =  -0.180557515409E+04  energy without entropy=  -0.180557515409E+04


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




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0824
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      0.7013: real time      0.7062
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0611: real time      1.0906

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2085474E-04  (-0.2660759E-04)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9736157 magnetization 

  free energy =  -0.180557517495E+04  energy without entropy=  -0.180557517495E+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      0.5841: real time      0.5873
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1805.57517495 eV

  energy  without entropy=    -1805.57517495  energy(sigma->0) =    -1805.57517495
 
 d Force =-0.5495093E+00[-0.591E+00,-0.508E+00]  d Energy =-0.5497660E+00 0.257E-03
 d Force =-0.2334059E+01[-0.257E+01,-0.210E+01]  d Ewald  =-0.2333603E+01-0.456E-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    10.888389    1.103836
  FORCE total and by dimension   19.119001    7.384584
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.575175  see above
  kinetic energy EKIN   =        15.422316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152859 eV

  maximum distance moved by ions :      0.50E-02

 Prediction of Wavefunctions ALPHA= 2.073 BETA=-1.078
    WAVPRE:  cpu time      0.1977: real time      0.2043
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135774.62 KBytes
  max/ min on nodes  :       6967.96       4311.07

    ORTHCH:  cpu time      0.2283: real time      0.2297
     LOOP+:  cpu time      9.2030: real time      9.3197


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.0426: real time      2.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1667: real time      2.1816

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.5490952E+00  (-0.2037079E-01)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9928762 magnetization 

  free energy =  -0.180502605888E+04  energy without entropy=  -0.180502605888E+04


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2329: real time      0.2344
  RMM-DIIS:  cpu time      1.0657: real time      1.0727
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4798: real time      1.4893

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7354054E-02  (-0.7655795E-02)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9917569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9564
  0.9564

  free energy =  -0.180503341293E+04  energy without entropy=  -0.180503341293E+04


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.1687: real time      1.1771
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5770: real time      1.5881

 eigenvalue-minimisations  :  1662
 total energy-change (2. order) :-0.5352901E-03  (-0.6622880E-03)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9913786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0930
  1.0930  1.0930

  free energy =  -0.180503394822E+04  energy without entropy=  -0.180503394822E+04


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.9288: real time      0.9350
    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      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3407: real time      1.3495

 eigenvalue-minimisations  :  1322
 total energy-change (2. order) :-0.1301311E-03  (-0.1374407E-03)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9915001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0696
  1.2683  1.2683  0.6722

  free energy =  -0.180503407835E+04  energy without entropy=  -0.180503407835E+04


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




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0857
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.6834: real time      0.6881
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0656: real time      1.0726

 eigenvalue-minimisations  :   951
 total energy-change (2. order) :-0.2035098E-04  (-0.2061621E-04)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9915001 magnetization 

  free energy =  -0.180503409870E+04  energy without entropy=  -0.180503409870E+04


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




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


    CHARGE:  cpu time      0.0500: real time      0.0504
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5831: real time      0.5864
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1805.03409870 eV

  energy  without entropy=    -1805.03409870  energy(sigma->0) =    -1805.03409870
 
 d Force =-0.5407214E+00[-0.577E+00,-0.505E+00]  d Energy =-0.5410762E+00 0.355E-03
 d Force =-0.2265128E+01[-0.249E+01,-0.204E+01]  d Ewald  =-0.2264599E+01-0.530E-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    11.520402    1.146512
  FORCE total and by dimension   19.858172    7.827248
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.034099  see above
  kinetic energy EKIN   =        14.882731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  385.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151368 eV

  maximum distance moved by ions :      0.49E-02

 Prediction of Wavefunctions ALPHA= 2.051 BETA=-1.055
    WAVPRE:  cpu time      0.1956: real time      0.2019
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135771.34 KBytes
  max/ min on nodes  :       6969.38       4310.09

    ORTHCH:  cpu time      0.2266: real time      0.2279
     LOOP+:  cpu time      8.9778: real time      9.0467


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.0340: real time      2.0482
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1585: real time      2.1737

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.5202380E+00  (-0.1721971E-01)
 number of electron    1199.9999785 magnetization 
 augmentation part      -32.0091182 magnetization 

  free energy =  -0.180451384038E+04  energy without entropy=  -0.180451384038E+04


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0663
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0614: real time      1.0724
    ORTHCH:  cpu time      0.0616: real time      0.0619
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4802: real time      1.4981

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6772639E-02  (-0.6789320E-02)
 number of electron    1199.9999785 magnetization 
 augmentation part      -32.0087298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.6806

  free energy =  -0.180452061302E+04  energy without entropy=  -0.180452061302E+04


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2327
  RMM-DIIS:  cpu time      1.1621: real time      1.1718
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0828: real time      0.0865
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6056: real time      1.6218

 eigenvalue-minimisations  :  1641
 total energy-change (2. order) :-0.4406487E-03  (-0.5478894E-03)
 number of electron    1199.9999785 magnetization 
 augmentation part      -32.0086641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9577
  0.9577  0.9577

  free energy =  -0.180452105367E+04  energy without entropy=  -0.180452105367E+04


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0646
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      0.9010: real time      0.9077
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3152: real time      1.3250

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.9540901E-04  (-0.1096351E-03)
 number of electron    1199.9999785 magnetization 
 augmentation part      -32.0088651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2230
  1.4751  1.4751  0.7188

  free energy =  -0.180452114908E+04  energy without entropy=  -0.180452114908E+04


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




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.6835: real time      0.6886
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.0409: real time      1.0484

 eigenvalue-minimisations  :   946
 total energy-change (2. order) :-0.1665143E-04  (-0.1751131E-04)
 number of electron    1199.9999785 magnetization 
 augmentation part      -32.0088651 magnetization 

  free energy =  -0.180452116573E+04  energy without entropy=  -0.180452116573E+04


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




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


    CHARGE:  cpu time      0.0545: real time      0.0549
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.5874: real time      0.5908
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1804.52116573 eV

  energy  without entropy=    -1804.52116573  energy(sigma->0) =    -1804.52116573
 
 d Force =-0.5127216E+00[-0.544E+00,-0.481E+00]  d Energy =-0.5129330E+00 0.211E-03
 d Force =-0.2150838E+01[-0.236E+01,-0.194E+01]  d Ewald  =-0.2150268E+01-0.570E-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    12.125397    1.180303
  FORCE total and by dimension   20.443440    8.408917
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.521166  see above
  kinetic energy EKIN   =        14.370845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150321 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 2.026 BETA=-1.030
    WAVPRE:  cpu time      0.1887: real time      0.2252
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135776.86 KBytes
  max/ min on nodes  :       6971.25       4309.95

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.9466: real time      9.0601


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.1060: real time      2.1216
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.2283: real time      2.2448

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.4777745E+00  (-0.1387534E-01)
 number of electron    1199.9999787 magnetization 
 augmentation part      -32.0260872 magnetization 

  free energy =  -0.180404337461E+04  energy without entropy=  -0.180404337461E+04


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0616
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      1.0174: real time      1.0251
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6309836E-02  (-0.6429357E-02)
 number of electron    1199.9999787 magnetization 
 augmentation part      -32.0258736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8936
  0.8936

  free energy =  -0.180404968444E+04  energy without entropy=  -0.180404968444E+04


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.1259: real time      1.1338
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.5356: real time      1.5462

 eigenvalue-minimisations  :  1655
 total energy-change (2. order) :-0.4622732E-03  (-0.5589521E-03)
 number of electron    1199.9999787 magnetization 
 augmentation part      -32.0258616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0340
  1.0340  1.0340

  free energy =  -0.180405014671E+04  energy without entropy=  -0.180405014671E+04


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2883: real time      0.2898
  RMM-DIIS:  cpu time      0.9329: real time      0.9397
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4003: real time      1.4098

 eigenvalue-minimisations  :  1294
 total energy-change (2. order) :-0.1124333E-03  (-0.1156826E-03)
 number of electron    1199.9999787 magnetization 
 augmentation part      -32.0259042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1048
  1.2999  1.2999  0.7146

  free energy =  -0.180405025915E+04  energy without entropy=  -0.180405025915E+04


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




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2303
  RMM-DIIS:  cpu time      0.6791: real time      0.6837
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0352: real time      1.0425

 eigenvalue-minimisations  :   938
 total energy-change (2. order) :-0.1686492E-04  (-0.1657939E-04)
 number of electron    1199.9999787 magnetization 
 augmentation part      -32.0259042 magnetization 

  free energy =  -0.180405027601E+04  energy without entropy=  -0.180405027601E+04


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




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


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0455: real time      0.0457
    FORNL :  cpu time      0.6124: real time      0.6160
    FORCOR:  cpu time      0.1135: real time      0.1139
    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  =     -1804.05027601 eV

  energy  without entropy=    -1804.05027601  energy(sigma->0) =    -1804.05027601
 
 d Force =-0.4708293E+00[-0.500E+00,-0.442E+00]  d Energy =-0.4708897E+00 0.604E-04
 d Force =-0.2006370E+01[-0.221E+01,-0.180E+01]  d Ewald  =-0.2005805E+01-0.565E-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    12.673983    1.203112
  FORCE total and by dimension   20.838511    8.947540
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.050276  see above
  kinetic energy EKIN   =        13.900465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  359.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149811 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
    WAVPRE:  cpu time      0.1848: real time      0.2211
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135780.09 KBytes
  max/ min on nodes  :       6971.18       4309.91

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      9.0132: real time      9.1149


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.1341: real time      2.1488
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2566: real time      2.2722

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.4277961E+00  (-0.1137789E-01)
 number of electron    1199.9999790 magnetization 
 augmentation part      -32.0418903 magnetization 

  free energy =  -0.180362246310E+04  energy without entropy=  -0.180362246310E+04


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0158: real time      1.0231
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4272: real time      1.4370

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5959560E-02  (-0.5981164E-02)
 number of electron    1199.9999790 magnetization 
 augmentation part      -32.0417499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7207
  0.7207

  free energy =  -0.180362842266E+04  energy without entropy=  -0.180362842266E+04


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2317
  RMM-DIIS:  cpu time      1.1349: real time      1.1429
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5449: real time      1.5559

 eigenvalue-minimisations  :  1666
 total energy-change (2. order) :-0.4744765E-03  (-0.5560771E-03)
 number of electron    1199.9999790 magnetization 
 augmentation part      -32.0417938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0007
  1.0007  1.0007

  free energy =  -0.180362889713E+04  energy without entropy=  -0.180362889713E+04


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.9858: real time      0.9937
    ORTHCH:  cpu time      0.0661: real time      0.0665
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0650: real time      0.0654
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4178: real time      1.4285

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) :-0.1041824E-03  (-0.1134369E-03)
 number of electron    1199.9999790 magnetization 
 augmentation part      -32.0417607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1841
  1.4163  1.4163  0.7196

  free energy =  -0.180362900132E+04  energy without entropy=  -0.180362900132E+04


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




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0655
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2750: real time      0.2769
  RMM-DIIS:  cpu time      0.7694: real time      0.7755
    ORTHCH:  cpu time      0.0756: real time      0.0760
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1989: real time      1.2084

 eigenvalue-minimisations  :   946
 total energy-change (2. order) :-0.1739796E-04  (-0.1689389E-04)
 number of electron    1199.9999790 magnetization 
 augmentation part      -32.0417607 magnetization 

  free energy =  -0.180362901871E+04  energy without entropy=  -0.180362901871E+04


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




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


    CHARGE:  cpu time      0.0622: real time      0.0626
    FORLOC:  cpu time      0.0450: real time      0.0452
    FORNL :  cpu time      0.6564: real time      0.6602
    FORCOR:  cpu time      0.1095: real time      0.1100
    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  =     -1803.62901871 eV

  energy  without entropy=    -1803.62901871  energy(sigma->0) =    -1803.62901871
 
 d Force =-0.4212155E+00[-0.449E+00,-0.394E+00]  d Energy =-0.4212573E+00 0.418E-04
 d Force =-0.1852194E+01[-0.205E+01,-0.165E+01]  d Ewald  =-0.1851685E+01-0.509E-03


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


    POTLOK:  cpu time      0.0810: 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    13.129645    1.214614
  FORCE total and by dimension   21.037739    9.415760
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.629019  see above
  kinetic energy EKIN   =        13.479314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149704 eV

  maximum distance moved by ions :      0.44E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   405.686
 mean temperature <T/S>/<1/S>  :   405.686

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.984
    WAVPRE:  cpu time      0.2112: real time      0.2230
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135773.84 KBytes
  max/ min on nodes  :       6971.67       4308.11

    ORTHCH:  cpu time      0.2401: real time      0.2415
     LOOP+:  cpu time      9.3379: real time      9.4173


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0626
    SETDIJ:  cpu time      0.0116: real time      0.0121
     EDDAV:  cpu time      2.1811: real time      2.1966
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.3103: real time      2.3277

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.3755678E+00  (-0.8566407E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0563194 magnetization 

  free energy =  -0.180325343349E+04  energy without entropy=  -0.180325343349E+04


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2360: real time      0.2374
  RMM-DIIS:  cpu time      1.0609: real time      1.0680
    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      1.4794: real time      1.4893

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5158739E-02  (-0.5255622E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0567635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8423
  0.8423

  free energy =  -0.180325859223E+04  energy without entropy=  -0.180325859223E+04


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.1279: real time      1.1358
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5408: real time      1.5512

 eigenvalue-minimisations  :  1652
 total energy-change (2. order) :-0.3774615E-03  (-0.4533643E-03)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0569101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0520
  1.0520  1.0520

  free energy =  -0.180325896969E+04  energy without entropy=  -0.180325896969E+04


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




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1110: real time      0.1143
    SETDIJ:  cpu time      0.0146: real time      0.0146
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      0.9079: real time      0.9144
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3257: real time      1.3373

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.8883927E-04  (-0.9503517E-04)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.0569101 magnetization 

  free energy =  -0.180325905853E+04  energy without entropy=  -0.180325905853E+04


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




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


    CHARGE:  cpu time      0.0490: real time      0.0492
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6138: real time      0.6183
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0500: 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  =     -1803.25905853 eV

  energy  without entropy=    -1803.25905853  energy(sigma->0) =    -1803.25905853
 
 d Force =-0.3696910E+00[-0.397E+00,-0.342E+00]  d Energy =-0.3699602E+00 0.269E-03
 d Force =-0.1708702E+01[-0.191E+01,-0.151E+01]  d Ewald  =-0.1708286E+01-0.416E-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    13.469437    1.214757
  FORCE total and by dimension   21.040216    9.796925
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.259059  see above
  kinetic energy EKIN   =        13.109348
  kin. lattice  EKIN_LAT=         0.000000  (temperature  339.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149710 eV

  maximum distance moved by ions :      0.42E-02

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.965
    WAVPRE:  cpu time      0.1963: real time      0.2031
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135771.82 KBytes
  max/ min on nodes  :       6973.07       4307.80

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      8.0575: real time      8.1251


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.0675: real time      2.0817
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.1927: real time      2.2080

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.3264567E+00  (-0.6431833E-02)
 number of electron    1199.9999790 magnetization 
 augmentation part      -32.0696227 magnetization 

  free energy =  -0.180293251302E+04  energy without entropy=  -0.180293251302E+04


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.0257: real time      1.0330
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4411: real time      1.4509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4635271E-02  (-0.4645017E-02)
 number of electron    1199.9999790 magnetization 
 augmentation part      -32.0703534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.180293714829E+04  energy without entropy=  -0.180293714829E+04


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.1093: real time      1.1171
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.5231: real time      1.5335

 eigenvalue-minimisations  :  1618
 total energy-change (2. order) :-0.3051292E-03  (-0.3700886E-03)
 number of electron    1199.9999790 magnetization 
 augmentation part      -32.0705726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0726
  1.0726  1.0726

  free energy =  -0.180293745342E+04  energy without entropy=  -0.180293745342E+04


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




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.9026: real time      0.9087
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2597: real time      1.2679

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.7243664E-04  (-0.8306007E-04)
 number of electron    1199.9999790 magnetization 
 augmentation part      -32.0705726 magnetization 

  free energy =  -0.180293752586E+04  energy without entropy=  -0.180293752586E+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      0.5803: real time      0.5835
    FORCOR:  cpu time      0.1018: real time      0.1023
    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  =     -1802.93752586 eV

  energy  without entropy=    -1802.93752586  energy(sigma->0) =    -1802.93752586
 
 d Force =-0.3211493E+00[-0.349E+00,-0.293E+00]  d Energy =-0.3215327E+00 0.383E-03
 d Force =-0.1593797E+01[-0.180E+01,-0.139E+01]  d Ewald  =-0.1593508E+01-0.289E-03


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


    POTLOK:  cpu time      0.0799: 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    13.681520    1.205948
  FORCE total and by dimension   20.887628   10.078378
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.937526  see above
  kinetic energy EKIN   =        12.787698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149828 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.951
    WAVPRE:  cpu time      0.1885: real time      0.2154
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135773.73 KBytes
  max/ min on nodes  :       6971.49       4308.44

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      7.7581: real time      7.8397


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.1681: real time      2.1838
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.2925: real time      2.3091

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.2840065E+00  (-0.5072711E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0817803 magnetization 

  free energy =  -0.180265344690E+04  energy without entropy=  -0.180265344690E+04


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2912: real time      0.2929
  RMM-DIIS:  cpu time      1.0578: real time      1.0656
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5268: real time      1.5374

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4162701E-02  (-0.4256602E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0829874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  0.7571

  free energy =  -0.180265760961E+04  energy without entropy=  -0.180265760960E+04


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.1631: real time      1.1724
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5751: real time      1.5870

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.3827178E-03  (-0.4369751E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0834486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0605
  1.0605  1.0605

  free energy =  -0.180265799232E+04  energy without entropy=  -0.180265799232E+04


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




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2305
  RMM-DIIS:  cpu time      0.9098: real time      0.9166
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2653: real time      1.2759

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.7502692E-04  (-0.8773723E-04)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0834486 magnetization 

  free energy =  -0.180265806735E+04  energy without entropy=  -0.180265806735E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5860: real time      0.5894
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1802.65806735 eV

  energy  without entropy=    -1802.65806735  energy(sigma->0) =    -1802.65806735
 
 d Force =-0.2789017E+00[-0.309E+00,-0.249E+00]  d Energy =-0.2794585E+00 0.557E-03
 d Force =-0.1519377E+01[-0.174E+01,-0.130E+01]  d Ewald  =-0.1519245E+01-0.132E-03


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


    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    13.756819    1.189448
  FORCE total and by dimension   20.601841   10.250778
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.658067  see above
  kinetic energy EKIN   =        12.508170
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149898 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.942
    WAVPRE:  cpu time      0.1956: real time      0.2010
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135771.55 KBytes
  max/ min on nodes  :       6972.30       4309.52

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.0075: real time      8.0730


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.0800: real time      2.0960
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2028: real time      2.2197

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.2483166E+00  (-0.3175496E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.0934794 magnetization 

  free energy =  -0.180240967575E+04  energy without entropy=  -0.180240967541E+04


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0737: real time      1.0816
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0491: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4841: real time      1.4953

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3492235E-02  (-0.3545482E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.0946921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7341
  0.7341

  free energy =  -0.180241316798E+04  energy without entropy=  -0.180241316762E+04


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.2207: real time      1.2291
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6274: real time      1.6387

 eigenvalue-minimisations  :  1630
 total energy-change (2. order) :-0.2975805E-03  (-0.3381528E-03)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.0950374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0529
  1.0529  1.0529

  free energy =  -0.180241346556E+04  energy without entropy=  -0.180241346522E+04


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




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2264: real time      0.2277
  RMM-DIIS:  cpu time      0.9016: real time      0.9079
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2565: real time      1.2650

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.6580248E-04  (-0.7554723E-04)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.0950374 magnetization 

  free energy =  -0.180241353137E+04  energy without entropy=  -0.180241353105E+04


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




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


    CHARGE:  cpu time      0.0484: real time      0.0486
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6070: real time      0.6140
    FORCOR:  cpu time      0.1186: real time      0.1192
    FORHAR:  cpu time      0.0618: real time      0.0624
    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  =     -1802.41353137 eV

  energy  without entropy=    -1802.41353105  energy(sigma->0) =    -1802.41353121
 
 d Force =-0.2440553E+00[-0.275E+00,-0.213E+00]  d Energy =-0.2445360E+00 0.481E-03
 d Force =-0.1491207E+01[-0.171E+01,-0.127E+01]  d Ewald  =-0.1491239E+01 0.323E-04


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


    POTLOK:  cpu time      0.0893: real time      0.0897


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.684823    1.167208
  FORCE total and by dimension   20.216638   10.310237
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.413531  see above
  kinetic energy EKIN   =        12.263452
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150080 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.937
    WAVPRE:  cpu time      0.2240: real time      0.2312
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135773.80 KBytes
  max/ min on nodes  :       6973.44       4309.55

    ORTHCH:  cpu time      0.2641: real time      0.2657
     LOOP+:  cpu time      8.0785: real time      8.1483


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0655
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      2.4531: real time      2.4712
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.5935: real time      2.6127

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.2203383E+00  (-0.2653826E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1041214 magnetization 

  free energy =  -0.180219312723E+04  energy without entropy=  -0.180219311486E+04


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0656
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2453: real time      0.2471
  RMM-DIIS:  cpu time      1.1080: real time      1.1154
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0549: real time      0.0555
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5467: real time      1.5605

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3136752E-02  (-0.3186321E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1053158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7034
  0.7034

  free energy =  -0.180219626398E+04  energy without entropy=  -0.180219625035E+04


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2485: real time      0.2505
  RMM-DIIS:  cpu time      1.3441: real time      1.3557
    ORTHCH:  cpu time      0.0642: real time      0.0646
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0669: real time      0.0676
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7999: real time      1.8150

 eigenvalue-minimisations  :  1650
 total energy-change (2. order) :-0.2955530E-03  (-0.3379634E-03)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1057397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9782
  0.9782  0.9782

  free energy =  -0.180219655954E+04  energy without entropy=  -0.180219654681E+04


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




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0656
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.2735: real time      0.2762
  RMM-DIIS:  cpu time      0.9547: real time      0.9628
    ORTHCH:  cpu time      0.0637: real time      0.0641
       DOS:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.3744: real time      1.3863

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.5341728E-04  (-0.6904210E-04)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1057397 magnetization 

  free energy =  -0.180219661295E+04  energy without entropy=  -0.180219660082E+04


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




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


    CHARGE:  cpu time      0.0666: real time      0.0670
    FORLOC:  cpu time      0.0481: real time      0.0483
    FORNL :  cpu time      0.7085: real time      0.7127
    FORCOR:  cpu time      0.1211: real time      0.1215
    FORHAR:  cpu time      0.0598: real time      0.0600
    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  =     -1802.19661295 eV

  energy  without entropy=    -1802.19660082  energy(sigma->0) =    -1802.19660689
 
 d Force =-0.2163965E+00[-0.248E+00,-0.185E+00]  d Energy =-0.2169184E+00 0.522E-03
 d Force =-0.1509085E+01[-0.174E+01,-0.128E+01]  d Ewald  =-0.1509271E+01 0.185E-03


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


    POTLOK:  cpu time      0.0836: 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    13.473819    1.140822
  FORCE total and by dimension   19.759619   10.260265
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.196613  see above
  kinetic energy EKIN   =        12.046422
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150191 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.937
    WAVPRE:  cpu time      0.2092: real time      0.2433
    FEWALD:  cpu time      0.0093: real time      0.0093

 real space projection operators:
  total allocation   :     135773.70 KBytes
  max/ min on nodes  :       6975.31       4310.40

    ORTHCH:  cpu time      0.2550: real time      0.2564
     LOOP+:  cpu time      8.9002: real time      9.0229


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0631
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time      2.7365: real time      2.7664
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0678: real time      0.0682
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8855: real time      2.9164

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) : 0.1983891E+00  (-0.2326862E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1140905 magnetization 

  free energy =  -0.180199817048E+04  energy without entropy=  -0.180199799334E+04


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0663
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2789: real time      0.2811
  RMM-DIIS:  cpu time      1.1849: real time      1.1941
    ORTHCH:  cpu time      0.0615: real time      0.0619
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0639: real time      0.0643
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6718: real time      1.6857

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2597317E-02  (-0.2654642E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1150787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838

  free energy =  -0.180200076779E+04  energy without entropy=  -0.180200058494E+04


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0646
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2640: real time      0.2658
  RMM-DIIS:  cpu time      1.2568: real time      1.2656
    ORTHCH:  cpu time      0.0607: real time      0.0611
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7205: real time      1.7324

 eigenvalue-minimisations  :  1645
 total energy-change (2. order) :-0.2658393E-03  (-0.2947959E-03)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1153067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0017
  1.0017  1.0017

  free energy =  -0.180200103363E+04  energy without entropy=  -0.180200085481E+04


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




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2491: real time      0.2507
  RMM-DIIS:  cpu time      0.8543: real time      0.8603
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2378: real time      1.2464

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.4214609E-04  (-0.5899790E-04)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1153067 magnetization 

  free energy =  -0.180200107578E+04  energy without entropy=  -0.180200090565E+04


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




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


    CHARGE:  cpu time      0.0552: real time      0.0554
    FORLOC:  cpu time      0.0407: real time      0.0408
    FORNL :  cpu time      0.6215: real time      0.6251
    FORCOR:  cpu time      0.1158: real time      0.1163
    FORHAR:  cpu time      0.0513: real time      0.0514
    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  =     -1802.00107578 eV

  energy  without entropy=    -1802.00090565  energy(sigma->0) =    -1802.00099071
 
 d Force =-0.1950114E+00[-0.227E+00,-0.163E+00]  d Energy =-0.1955372E+00 0.526E-03
 d Force =-0.1568136E+01[-0.180E+01,-0.134E+01]  d Ewald  =-0.1568454E+01 0.319E-03


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


    POTLOK:  cpu time      0.0792: 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    13.128749    1.111231
  FORCE total and by dimension   19.247082   10.104910
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.001076  see above
  kinetic energy EKIN   =        11.850838
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150238 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.934 BETA=-0.940
    WAVPRE:  cpu time      0.1986: real time      0.2045
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135773.36 KBytes
  max/ min on nodes  :       6975.39       4310.66

    ORTHCH:  cpu time      0.2320: real time      0.2334
     LOOP+:  cpu time      8.9383: real time      9.0203


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.3005: real time      2.3191
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.4248: real time      2.4443

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.1813520E+00  (-0.1462673E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1228376 magnetization 

  free energy =  -0.180181968166E+04  energy without entropy=  -0.180181854537E+04


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0187: real time      1.0261
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4310: real time      1.4411

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2123099E-02  (-0.2195259E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1238487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6938
  0.6938

  free energy =  -0.180182180476E+04  energy without entropy=  -0.180182078714E+04


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




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.1357: real time      1.1437
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5457: real time      1.5564

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.2470865E-03  (-0.2775160E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1242949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9229
  0.9229  0.9229

  free energy =  -0.180182205184E+04  energy without entropy=  -0.180182100692E+04


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




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8385: real time      0.8443
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1964: real time      1.2046

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.3444097E-04  (-0.5109065E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1242949 magnetization 

  free energy =  -0.180182208628E+04  energy without entropy=  -0.180182111021E+04


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




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


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5986: real time      0.6022
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1801.82208628 eV

  energy  without entropy=    -1801.82111021  energy(sigma->0) =    -1801.82159825
 
 d Force =-0.1784709E+00[-0.210E+00,-0.147E+00]  d Energy =-0.1789895E+00 0.519E-03
 d Force =-0.1660718E+01[-0.189E+01,-0.143E+01]  d Ewald  =-0.1661142E+01 0.424E-03


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


    POTLOK:  cpu time      0.0752: 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    12.673158    1.080175
  FORCE total and by dimension   18.709179    9.861028
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.822086  see above
  kinetic energy EKIN   =        11.671879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150207 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.940 BETA=-0.947
    WAVPRE:  cpu time      0.1856: real time      0.2403
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135776.35 KBytes
  max/ min on nodes  :       6977.58       4310.55

    ORTHCH:  cpu time      0.2319: real time      0.2333
     LOOP+:  cpu time      7.9564: real time      8.0729


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.6227: real time      2.6414
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7489: real time      2.7685

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1681007E+00  (-0.1738315E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1317056 magnetization 

  free energy =  -0.180165395111E+04  energy without entropy=  -0.180165079283E+04


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    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      1.0153: real time      1.0226
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4250: real time      1.4347

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1836591E-02  (-0.1876534E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1319274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  0.6717

  free energy =  -0.180165578770E+04  energy without entropy=  -0.180165318050E+04


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




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2611: real time      0.2632
  RMM-DIIS:  cpu time      1.2599: real time      1.2697
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0612: real time      0.0616
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7186: real time      1.7320

 eigenvalue-minimisations  :  1612
 total energy-change (2. order) :-0.2076381E-03  (-0.2282796E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1325229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6427
  0.6427  0.6427

  free energy =  -0.180165599534E+04  energy without entropy=  -0.180165303848E+04


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




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0631
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2594: real time      0.2613
  RMM-DIIS:  cpu time      0.8388: real time      0.8450
    ORTHCH:  cpu time      0.1051: real time      0.1082
       DOS:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.2825: real time      1.2942

 eigenvalue-minimisations  :  1103
 total energy-change (2. order) :-0.3483168E-04  (-0.4430750E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1325229 magnetization 

  free energy =  -0.180165603017E+04  energy without entropy=  -0.180165334856E+04


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




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


    CHARGE:  cpu time      0.0549: real time      0.0553
    FORLOC:  cpu time      0.0425: real time      0.0427
    FORNL :  cpu time      0.6201: real time      0.6237
    FORCOR:  cpu time      0.1064: real time      0.1068
    FORHAR:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.65603017 eV

  energy  without entropy=    -1801.65334856  energy(sigma->0) =    -1801.65468936
 
 d Force =-0.1656350E+00[-0.197E+00,-0.134E+00]  d Energy =-0.1660561E+00 0.421E-03
 d Force =-0.1777212E+01[-0.201E+01,-0.154E+01]  d Ewald  =-0.1777708E+01 0.496E-03


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


    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    12.127559    1.048506
  FORCE total and by dimension   18.160665    9.544253
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.656030  see above
  kinetic energy EKIN   =        11.505840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150190 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.955
    WAVPRE:  cpu time      0.1996: real time      0.2058
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135778.67 KBytes
  max/ min on nodes  :       6978.12       4309.78

    ORTHCH:  cpu time      0.2328: real time      0.2342
     LOOP+:  cpu time      8.6134: real time      8.6850


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.6480: real time      2.6727
       DOS:  cpu time      0.0009: 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      2.7726: real time      2.7983

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) : 0.1573643E+00  (-0.1189740E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1382049 magnetization 

  free energy =  -0.180149863104E+04  energy without entropy=  -0.180149415525E+04


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0882
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0241: real time      1.0312
    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      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4629: real time      1.4727

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1625817E-02  (-0.1632602E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1405053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  0.5599

  free energy =  -0.180150025686E+04  energy without entropy=  -0.180149442017E+04


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




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0967: real time      1.1044
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5081: real time      1.5184

 eigenvalue-minimisations  :  1601
 total energy-change (2. order) :-0.1726381E-03  (-0.2236071E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1392318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4227
  0.4227  0.4227

  free energy =  -0.180150042950E+04  energy without entropy=  -0.180149603742E+04


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




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.7925: real time      0.7980
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1522: real time      1.1601

 eigenvalue-minimisations  :  1100
 total energy-change (2. order) :-0.2393757E-04  (-0.4385809E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1392318 magnetization 

  free energy =  -0.180150045343E+04  energy without entropy=  -0.180149549355E+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      0.5870: real time      0.5903
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1801.50045343 eV

  energy  without entropy=    -1801.49549355  energy(sigma->0) =    -1801.49797349
 
 d Force =-0.1552275E+00[-0.186E+00,-0.124E+00]  d Energy =-0.1555767E+00 0.349E-03
 d Force =-0.1908050E+01[-0.214E+01,-0.168E+01]  d Ewald  =-0.1908589E+01 0.539E-03


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


    POTLOK:  cpu time      0.0762: 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    11.502877    1.016907
  FORCE total and by dimension   17.613341    9.157759
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0005: real time      0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.500453  see above
  kinetic energy EKIN   =        11.350286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150168 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.965
    WAVPRE:  cpu time      0.1919: real time      0.2073
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135781.25 KBytes
  max/ min on nodes  :       6979.93       4310.84

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.2429: real time      8.3282


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8513: real time      2.8712
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9771: real time      2.9980

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1482965E+00  (-0.1242577E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1449534 magnetization 

  free energy =  -0.180135213299E+04  energy without entropy=  -0.180134617017E+04


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2935: real time      0.2962
  RMM-DIIS:  cpu time      1.0604: real time      1.0674
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5347: real time      1.5454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1570601E-02  (-0.1517386E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1484873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4269
  0.4269

  free energy =  -0.180135370360E+04  energy without entropy=  -0.180134475895E+04


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2329: real time      0.2360
  RMM-DIIS:  cpu time      1.1231: real time      1.1309
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5377: real time      1.5499

 eigenvalue-minimisations  :  1661
 total energy-change (2. order) :-0.1304420E-03  (-0.2521825E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1454737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3630
  0.4660  0.2600

  free energy =  -0.180135383404E+04  energy without entropy=  -0.180134774330E+04


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




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.7698: real time      0.7750
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1277: real time      1.1362

 eigenvalue-minimisations  :  1077
 total energy-change (2. order) :-0.1155127E-04  (-0.4108031E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1454737 magnetization 

  free energy =  -0.180135384559E+04  energy without entropy=  -0.180134711748E+04


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




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


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5816: real time      0.5847
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1801.35384559 eV

  energy  without entropy=    -1801.34711748  energy(sigma->0) =    -1801.35048154
 
 d Force =-0.1462970E+00[-0.177E+00,-0.116E+00]  d Energy =-0.1466078E+00 0.311E-03
 d Force =-0.2044369E+01[-0.227E+01,-0.182E+01]  d Ewald  =-0.2044914E+01 0.545E-03


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


    POTLOK:  cpu time      0.0754: 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    10.837211    0.987703
  FORCE total and by dimension   17.107522    8.733506
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.353846  see above
  kinetic energy EKIN   =        11.203748
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150097 eV

  maximum distance moved by ions :      0.24E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   311.257
 mean temperature <T/S>/<1/S>  :   311.257

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.975
    WAVPRE:  cpu time      0.1962: real time      0.2131
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135775.17 KBytes
  max/ min on nodes  :       6979.66       4311.73

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.5208: real time      8.6015


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8079: real time      2.8277
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9312: real time      2.9518

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1398220E+00  (-0.1757202E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1514902 magnetization 

  free energy =  -0.180121401205E+04  energy without entropy=  -0.180120581807E+04


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2456: real time      0.2471
  RMM-DIIS:  cpu time      1.0190: real time      1.0264
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4464: real time      1.4564

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1332004E-02  (-0.1314139E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1537688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5007
  0.5007

  free energy =  -0.180121534405E+04  energy without entropy=  -0.180120508245E+04


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2753: real time      0.2769
  RMM-DIIS:  cpu time      1.0700: real time      1.0778
    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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5254: real time      1.5358

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) :-0.1363137E-03  (-0.1922191E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1507127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4300
  0.6107  0.2493

  free energy =  -0.180121548037E+04  energy without entropy=  -0.180120813354E+04


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




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.7740: real time      0.7795
    ORTHCH:  cpu time      0.0540: real time      0.0543
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.1301: real time      1.1378

 eigenvalue-minimisations  :  1060
 total energy-change (2. order) : 0.1601122E-04  (-0.3812658E-04)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1507127 magnetization 

  free energy =  -0.180121546436E+04  energy without entropy=  -0.180120690335E+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      0.5818: real time      0.5852
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1801.21546436 eV

  energy  without entropy=    -1801.20690335  energy(sigma->0) =    -1801.21118385
 
 d Force =-0.1380880E+00[-0.168E+00,-0.108E+00]  d Energy =-0.1383812E+00 0.293E-03
 d Force =-0.2179327E+01[-0.239E+01,-0.196E+01]  d Ewald  =-0.2179856E+01 0.529E-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    10.143940    0.960812
  FORCE total and by dimension   16.641752    8.273003
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.215464  see above
  kinetic energy EKIN   =        11.065477
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149987 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.983
    WAVPRE:  cpu time      0.1877: real time      0.3201
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135786.31 KBytes
  max/ min on nodes  :       6980.09       4313.20

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.4014: real time      8.5928


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9432: real time      2.9697
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0806: real time      3.1080

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1315694E+00  (-0.1199975E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1566518 magnetization 

  free energy =  -0.180108391101E+04  energy without entropy=  -0.180107436988E+04


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0907
    SETDIJ:  cpu time      0.0150: real time      0.0150
    EDDIAG:  cpu time      0.2982: real time      0.3004
  RMM-DIIS:  cpu time      1.1448: real time      1.1613
    ORTHCH:  cpu time      0.0648: real time      0.0652
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0675: real time      0.0680
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6813: real time      1.7045

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1185064E-02  (-0.1165262E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1586154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4361
  0.4361

  free energy =  -0.180108509608E+04  energy without entropy=  -0.180107339387E+04


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




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1306: real time      0.1318
    SETDIJ:  cpu time      0.0164: real time      0.0165
    EDDIAG:  cpu time      0.2786: real time      0.2805
  RMM-DIIS:  cpu time      1.2204: real time      1.2288
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7722: real time      1.7845

 eigenvalue-minimisations  :  1565
 total energy-change (2. order) :-0.1312071E-03  (-0.1685221E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1555120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3496
  0.4831  0.2161

  free energy =  -0.180108522728E+04  energy without entropy=  -0.180107616531E+04


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




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2563: real time      0.2579
  RMM-DIIS:  cpu time      0.7796: real time      0.7850
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.1715: real time      1.1796

 eigenvalue-minimisations  :  1029
 total energy-change (2. order) : 0.2267385E-05  (-0.3085269E-04)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1555120 magnetization 

  free energy =  -0.180108522502E+04  energy without entropy=  -0.180107523500E+04


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




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


    CHARGE:  cpu time      0.0578: real time      0.0582
    FORLOC:  cpu time      0.0429: real time      0.0430
    FORNL :  cpu time      0.6406: real time      0.6441
    FORCOR:  cpu time      0.1081: real time      0.1086
    FORHAR:  cpu time      0.0551: real time      0.0553
    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  =     -1801.08522502 eV

  energy  without entropy=    -1801.07523500  energy(sigma->0) =    -1801.08023001
 
 d Force =-0.1299021E+00[-0.159E+00,-0.101E+00]  d Energy =-0.1302393E+00 0.337E-03
 d Force =-0.2307398E+01[-0.251E+01,-0.210E+01]  d Ewald  =-0.2307889E+01 0.491E-03


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


    POTLOK:  cpu time      0.0798: 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     9.442395    0.937027
  FORCE total and by dimension   16.229776    7.793452
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.085225  see above
  kinetic energy EKIN   =        10.935447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149778 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
    WAVPRE:  cpu time      0.1921: real time      0.2355
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135786.29 KBytes
  max/ min on nodes  :       6980.70       4312.25

    ORTHCH:  cpu time      0.2376: real time      0.2390
     LOOP+:  cpu time      9.1496: real time      9.2738


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8374: real time      2.8581
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9663: real time      2.9879

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1227891E+00  (-0.9048209E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1602878 magnetization 

  free energy =  -0.180096243816E+04  energy without entropy=  -0.180095130946E+04


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0195: real time      1.0267
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.4323: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1095263E-02  (-0.1088622E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1615388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3517
  0.3517

  free energy =  -0.180096353342E+04  energy without entropy=  -0.180095123243E+04


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.1852: real time      1.1933
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0635: real time      0.0637
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.6258: real time      1.6365

 eigenvalue-minimisations  :  1589
 total energy-change (2. order) :-0.1305617E-03  (-0.1748987E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1595741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2318
  0.3253  0.1382

  free energy =  -0.180096366398E+04  energy without entropy=  -0.180095324872E+04


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




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0714: real time      0.0719
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2944: real time      0.2962
  RMM-DIIS:  cpu time      0.8489: real time      0.8543
    ORTHCH:  cpu time      0.0552: real time      0.0559
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2830: real time      1.2913

 eigenvalue-minimisations  :  1021
 total energy-change (2. order) :-0.1091367E-04  (-0.2861745E-04)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1595741 magnetization 

  free energy =  -0.180096367490E+04  energy without entropy=  -0.180095264404E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      0.6309: real time      0.6344
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1800.96367490 eV

  energy  without entropy=    -1800.95264404  energy(sigma->0) =    -1800.95815947
 
 d Force =-0.1213826E+00[-0.150E+00,-0.929E-01]  d Energy =-0.1215501E+00 0.168E-03
 d Force =-0.2424633E+01[-0.262E+01,-0.223E+01]  d Ewald  =-0.2425060E+01 0.427E-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     8.750992    0.916456
  FORCE total and by dimension   15.873478    7.301543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.963675  see above
  kinetic energy EKIN   =        10.813972
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149703 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.1948: real time      0.2035
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135794.32 KBytes
  max/ min on nodes  :       6981.30       4311.62

    ORTHCH:  cpu time      0.2240: real time      0.2255
     LOOP+:  cpu time      8.7115: real time      8.8011


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8451: real time      2.8657
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9704: real time      2.9918

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1135396E+00  (-0.1023606E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1635739 magnetization 

  free energy =  -0.180085012442E+04  energy without entropy=  -0.180083863207E+04


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0166: real time      1.0236
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4267: real time      1.4364

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9706648E-03  (-0.9907180E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1656975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3286
  0.3286

  free energy =  -0.180085109509E+04  energy without entropy=  -0.180083728475E+04


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




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.0693: real time      1.0778
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4798: real time      1.4907

 eigenvalue-minimisations  :  1573
 total energy-change (2. order) :-0.1164639E-03  (-0.1670743E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1625776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2206
  0.3200  0.1212

  free energy =  -0.180085121155E+04  energy without entropy=  -0.180084000350E+04


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




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2888: real time      0.2903
  RMM-DIIS:  cpu time      0.7375: real time      0.7427
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1543: real time      1.1620

 eigenvalue-minimisations  :  1021
 total energy-change (2. order) :-0.2239096E-05  (-0.2854717E-04)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1625776 magnetization 

  free energy =  -0.180085121379E+04  energy without entropy=  -0.180083927520E+04


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




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


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0385
    FORNL :  cpu time      0.5866: real time      0.5901
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1800.85121379 eV

  energy  without entropy=    -1800.83927520  energy(sigma->0) =    -1800.84524449
 
 d Force =-0.1124073E+00[-0.140E+00,-0.845E-01]  d Energy =-0.1124611E+00 0.538E-04
 d Force =-0.2528590E+01[-0.272E+01,-0.234E+01]  d Ewald  =-0.2528946E+01 0.356E-03


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


    POTLOK:  cpu time      0.1050: 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     8.079623    0.898923
  FORCE total and by dimension   15.569810    6.805073
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.851214  see above
  kinetic energy EKIN   =        10.701486
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149728 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
    WAVPRE:  cpu time      0.2119: real time      0.2547
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135798.07 KBytes
  max/ min on nodes  :       6981.27       4312.21

    ORTHCH:  cpu time      0.2464: real time      0.2479
     LOOP+:  cpu time      8.4495: real time      8.5520


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8167: real time      2.8372
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9421: real time      2.9634

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1040932E+00  (-0.1180571E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1658234 magnetization 

  free energy =  -0.180074711831E+04  energy without entropy=  -0.180073445655E+04


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0511: real time      1.0588
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0024: 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      1.4606: real time      1.4710

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1022075E-02  (-0.1087488E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1669839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3898
  0.3898

  free energy =  -0.180074814039E+04  energy without entropy=  -0.180073445876E+04


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




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.1172: real time      1.1279
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5244: real time      1.5380

 eigenvalue-minimisations  :  1645
 total energy-change (2. order) :-0.1268459E-03  (-0.2198279E-03)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1641543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2829
  0.3798  0.1861

  free energy =  -0.180074826723E+04  energy without entropy=  -0.180073716921E+04


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




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2520: real time      0.2540
  RMM-DIIS:  cpu time      0.7501: real time      0.7563
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1300: real time      1.1389

 eigenvalue-minimisations  :  1042
 total energy-change (2. order) : 0.2875099E-04  (-0.3318841E-04)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1641543 magnetization 

  free energy =  -0.180074823848E+04  energy without entropy=  -0.180073568379E+04


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




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


    CHARGE:  cpu time      0.0490: real time      0.0494
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5829: real time      0.5862
    FORCOR:  cpu time      0.1019: real time      0.1022
    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  =     -1800.74823848 eV

  energy  without entropy=    -1800.73568379  energy(sigma->0) =    -1800.74196114
 
 d Force =-0.1029140E+00[-0.130E+00,-0.755E-01]  d Energy =-0.1029753E+00 0.613E-04
 d Force =-0.2618782E+01[-0.280E+01,-0.244E+01]  d Ewald  =-0.2619060E+01 0.278E-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     7.429700    0.884001
  FORCE total and by dimension   15.311353    6.303831
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.748238  see above
  kinetic energy EKIN   =        10.598496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149742 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
    WAVPRE:  cpu time      0.2102: real time      0.2164
    FEWALD:  cpu time      0.0149: real time      0.0149

 real space projection operators:
  total allocation   :     135797.30 KBytes
  max/ min on nodes  :       6981.44       4313.98

    ORTHCH:  cpu time      0.2266: real time      0.2278
     LOOP+:  cpu time      8.4525: real time      8.5414


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      4.0906: real time      4.1170
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0674: real time      0.0679
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.2321: real time      4.2596

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.9425533E-01  (-0.2058596E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1686307 magnetization 

  free energy =  -0.180065401190E+04  energy without entropy=  -0.180064132702E+04


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0911
    SETDIJ:  cpu time      0.0153: real time      0.0155
    EDDIAG:  cpu time      0.2730: real time      0.2749
  RMM-DIIS:  cpu time      1.1374: real time      1.1454
    ORTHCH:  cpu time      0.0605: real time      0.0609
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0596: real time      0.0599
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6384: real time      1.6498

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9692382E-03  (-0.1136548E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1684129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6010
  0.6010

  free energy =  -0.180065498114E+04  energy without entropy=  -0.180064196612E+04


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




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0644
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2563: real time      0.2581
  RMM-DIIS:  cpu time      1.1452: real time      1.1551
    ORTHCH:  cpu time      0.0616: real time      0.0619
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5988: real time      1.6118

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1153797E-03  (-0.1975741E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1687660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4416
  0.5626  0.3206

  free energy =  -0.180065509652E+04  energy without entropy=  -0.180064132093E+04


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




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2455: real time      0.2471
  RMM-DIIS:  cpu time      0.7657: real time      0.7713
    ORTHCH:  cpu time      0.0596: real time      0.0600
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1450: real time      1.1531

 eigenvalue-minimisations  :  1065
 total energy-change (2. order) :-0.2020439E-04  (-0.3540938E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1687660 magnetization 

  free energy =  -0.180065511673E+04  energy without entropy=  -0.180064267200E+04


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




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


    CHARGE:  cpu time      0.0552: real time      0.0555
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6051: real time      0.6086
    FORCOR:  cpu time      0.1143: real time      0.1147
    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  =     -1800.65511673 eV

  energy  without entropy=    -1800.64267200  energy(sigma->0) =    -1800.64889436
 
 d Force =-0.9315414E-01[-0.120E+00,-0.661E-01]  d Energy =-0.9312175E-01-0.324E-04
 d Force =-0.2694765E+01[-0.287E+01,-0.252E+01]  d Ewald  =-0.2694958E+01 0.194E-03


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


    POTLOK:  cpu time      0.0767: 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     6.812059    0.871770
  FORCE total and by dimension   15.099496    5.802756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.655117  see above
  kinetic energy EKIN   =        10.505264
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149852 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
    WAVPRE:  cpu time      0.1939: real time      0.2335
    FEWALD:  cpu time      0.0073: real time      0.0075

 real space projection operators:
  total allocation   :     135798.27 KBytes
  max/ min on nodes  :       6979.97       4314.22

    ORTHCH:  cpu time      0.2295: real time      0.2309
     LOOP+:  cpu time     10.0068: real time     10.1248


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9136: real time      2.9338
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0384: real time      3.0594

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8484950E-01  (-0.1150630E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1700095 magnetization 

  free energy =  -0.180057024703E+04  energy without entropy=  -0.180055692594E+04


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0205: real time      1.0278
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4366: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9052769E-03  (-0.1036636E-02)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1682271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6405
  0.6405

  free energy =  -0.180057115230E+04  energy without entropy=  -0.180055925792E+04


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0614
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      1.1223: real time      1.1310
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5343: real time      1.5468

 eigenvalue-minimisations  :  1642
 total energy-change (2. order) :-0.1497828E-03  (-0.2113095E-03)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1705775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4741
  0.6581  0.2900

  free energy =  -0.180057130209E+04  energy without entropy=  -0.180055715249E+04


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




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.7384: real time      0.7438
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0945: real time      1.1022

 eigenvalue-minimisations  :  1033
 total energy-change (2. order) :-0.4757036E-05  (-0.3482163E-04)
 number of electron    1199.9999796 magnetization 
 augmentation part      -32.1705775 magnetization 

  free energy =  -0.180057130684E+04  energy without entropy=  -0.180055899784E+04


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




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


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5838: real time      0.5872
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1800.57130684 eV

  energy  without entropy=    -1800.55899784  energy(sigma->0) =    -1800.56515234
 
 d Force =-0.8378884E-01[-0.111E+00,-0.566E-01]  d Energy =-0.8380988E-01 0.210E-04
 d Force =-0.2758633E+01[-0.293E+01,-0.259E+01]  d Ewald  =-0.2758737E+01 0.104E-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     6.221232    0.861606
  FORCE total and by dimension   14.923462    5.299510
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.571307  see above
  kinetic energy EKIN   =        10.421381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149925 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
    WAVPRE:  cpu time      0.1947: real time      0.2003
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135806.90 KBytes
  max/ min on nodes  :       6981.56       4314.02

    ORTHCH:  cpu time      0.2247: real time      0.2259
     LOOP+:  cpu time      8.4500: real time      8.5299


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.9570: real time      2.9786
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0868: real time      3.1094

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.7668443E-01  (-0.1567128E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1703680 magnetization 

  free energy =  -0.180049461765E+04  energy without entropy=  -0.180048250550E+04


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2484: real time      0.2501
  RMM-DIIS:  cpu time      1.0687: real time      1.0760
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0548: real time      0.0550
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5072: real time      1.5174

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9260320E-03  (-0.1027636E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1718519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5583
  0.5583

  free energy =  -0.180049554369E+04  energy without entropy=  -0.180048165464E+04


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2400: real time      0.2416
  RMM-DIIS:  cpu time      1.1247: real time      1.1343
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5509: real time      1.5632

 eigenvalue-minimisations  :  1615
 total energy-change (2. order) :-0.2116821E-03  (-0.1939567E-03)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1679059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4290
  0.6400  0.2181

  free energy =  -0.180049575537E+04  energy without entropy=  -0.180048500984E+04


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




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0858
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2366: real time      0.2382
  RMM-DIIS:  cpu time      0.7532: real time      0.7585
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1440: real time      1.1527

 eigenvalue-minimisations  :  1050
 total energy-change (2. order) : 0.4764933E-04  (-0.3425611E-04)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1679059 magnetization 

  free energy =  -0.180049570772E+04  energy without entropy=  -0.180048310121E+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      0.5869: real time      0.5902
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1800.49570772 eV

  energy  without entropy=    -1800.48310121  energy(sigma->0) =    -1800.48940446
 
 d Force =-0.7557892E-01[-0.103E+00,-0.481E-01]  d Energy =-0.7559912E-01 0.202E-04
 d Force =-0.2810999E+01[-0.297E+01,-0.265E+01]  d Ewald  =-0.2811019E+01 0.193E-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     5.880302    0.852876
  FORCE total and by dimension   14.772251    4.798593
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.495708  see above
  kinetic energy EKIN   =        10.345679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150028 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
    WAVPRE:  cpu time      0.1937: real time      0.2008
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135813.02 KBytes
  max/ min on nodes  :       6982.80       4313.93

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.6389: real time      8.7110


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9613: real time      3.0112
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0837: real time      3.1346

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7028407E-01  (-0.1256391E-02)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.1707816 magnetization 

  free energy =  -0.180042547129E+04  energy without entropy=  -0.180041345574E+04


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0962
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0178: real time      1.0247
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4607: real time      1.4735

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8419364E-03  (-0.9129766E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.1692738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4964
  0.4964

  free energy =  -0.180042631323E+04  energy without entropy=  -0.180041560966E+04


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0914: real time      1.0992
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5032: real time      1.5135

 eigenvalue-minimisations  :  1598
 total energy-change (2. order) :-0.1698385E-03  (-0.1751603E-03)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.1715907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3718
  0.5015  0.2422

  free energy =  -0.180042648307E+04  energy without entropy=  -0.180041363452E+04


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




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0628
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      0.7307: real time      0.7357
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0939: real time      1.1011

 eigenvalue-minimisations  :  1007
 total energy-change (2. order) : 0.7547242E-05  (-0.2850000E-04)
 number of electron    1199.9999804 magnetization 
 augmentation part      -32.1715907 magnetization 

  free energy =  -0.180042647552E+04  energy without entropy=  -0.180041496604E+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      0.5859: real time      0.5892
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1800.42647552 eV

  energy  without entropy=    -1800.41496604  energy(sigma->0) =    -1800.42072078
 
 d Force =-0.6925626E-01[-0.973E-01,-0.412E-01]  d Energy =-0.6923220E-01-0.241E-04
 d Force =-0.2853426E+01[-0.301E+01,-0.270E+01]  d Ewald  =-0.2853358E+01-0.682E-04


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


    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     6.038055    0.847019
  FORCE total and by dimension   14.670803    4.297885
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.426476  see above
  kinetic energy EKIN   =        10.276299
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150176 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
    WAVPRE:  cpu time      0.1939: real time      0.2015
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135810.91 KBytes
  max/ min on nodes  :       6984.25       4314.02

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.4899: real time      8.5894


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8948: real time      2.9153
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0187: real time      3.0401

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.6646545E-01  (-0.1538943E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1699449 magnetization 

  free energy =  -0.180036001762E+04  energy without entropy=  -0.180034979841E+04


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0620
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2634: real time      0.2651
  RMM-DIIS:  cpu time      1.0639: real time      1.0714
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5088: real time      1.5197

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9376653E-03  (-0.1058587E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1712633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091

  free energy =  -0.180036095529E+04  energy without entropy=  -0.180034973531E+04


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




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.1958: real time      1.2046
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6038: real time      1.6153

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.2170309E-03  (-0.2274033E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1692319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4047
  0.5205  0.2888

  free energy =  -0.180036117232E+04  energy without entropy=  -0.180035148960E+04


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




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      0.7352: real time      0.7406
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.0926: real time      1.1006

 eigenvalue-minimisations  :  1017
 total energy-change (2. order) :-0.8385541E-06  (-0.3015815E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1692319 magnetization 

  free energy =  -0.180036117316E+04  energy without entropy=  -0.180035045516E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5804: real time      0.5837
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1800.36117316 eV

  energy  without entropy=    -1800.35045516  energy(sigma->0) =    -1800.35581416
 
 d Force =-0.6550371E-01[-0.945E-01,-0.365E-01]  d Energy =-0.6530236E-01-0.201E-03
 d Force =-0.2888198E+01[-0.304E+01,-0.273E+01]  d Ewald  =-0.2888045E+01-0.153E-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     6.232715    0.843259
  FORCE total and by dimension   14.605667    4.146615
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.361173  see above
  kinetic energy EKIN   =        10.210648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150525 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   273.938
 mean temperature <T/S>/<1/S>  :   273.938

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.976
    WAVPRE:  cpu time      0.1994: real time      0.2113
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135812.02 KBytes
  max/ min on nodes  :       6984.56       4314.09

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.5719: real time      8.6740


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      2.7358: real time      2.7548
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8604: real time      2.8802

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6581843E-01  (-0.1814449E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1711207 magnetization 

  free energy =  -0.180029535389E+04  energy without entropy=  -0.180028594715E+04


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0160: real time      1.0236
    ORTHCH:  cpu time      0.0558: real time      0.0561
       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      1.4284: real time      1.4386

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9442617E-03  (-0.1058858E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1694514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5976
  0.5976

  free energy =  -0.180029629815E+04  energy without entropy=  -0.180028784063E+04


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0708: real time      0.0714
    SETDIJ:  cpu time      0.0148: real time      0.0148
    EDDIAG:  cpu time      0.2610: real time      0.2628
  RMM-DIIS:  cpu time      1.1024: real time      1.1135
    ORTHCH:  cpu time      0.0672: real time      0.0675
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5712: real time      1.5854

 eigenvalue-minimisations  :  1602
 total energy-change (2. order) :-0.1714716E-03  (-0.1880600E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1707647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3895
  0.4849  0.2941

  free energy =  -0.180029646962E+04  energy without entropy=  -0.180028685573E+04


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




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.7506: real time      0.7560
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1057: real time      1.1133

 eigenvalue-minimisations  :  1014
 total energy-change (2. order) :-0.1287279E-04  (-0.2929944E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1707647 magnetization 

  free energy =  -0.180029648249E+04  energy without entropy=  -0.180028756235E+04


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




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


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5848: real time      0.5881
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1800.29648249 eV

  energy  without entropy=    -1800.28756235  energy(sigma->0) =    -1800.29202242
 
 d Force =-0.6492600E-01[-0.950E-01,-0.349E-01]  d Energy =-0.6469067E-01-0.235E-03
 d Force =-0.2916432E+01[-0.307E+01,-0.276E+01]  d Ewald  =-0.2916201E+01-0.231E-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     6.489774    0.842912
  FORCE total and by dimension   14.599664    4.306561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.296482  see above
  kinetic energy EKIN   =        10.145583
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150900 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.970
    WAVPRE:  cpu time      0.1942: real time      0.2005
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135808.71 KBytes
  max/ min on nodes  :       6983.65       4315.73

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.3086: real time      8.3796


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7972: real time      2.8168
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9224: real time      2.9428

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6885545E-01  (-0.1025078E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1692611 magnetization 

  free energy =  -0.180022761417E+04  energy without entropy=  -0.180022033616E+04


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.0392: real time      1.0475
    ORTHCH:  cpu time      0.0606: real time      0.0610
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0637: real time      0.0644
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4631: real time      1.4745

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8461010E-03  (-0.1078814E-02)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1684802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5653
  0.5653

  free energy =  -0.180022846027E+04  energy without entropy=  -0.180022236893E+04


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0640
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.3266: real time      0.3300
  RMM-DIIS:  cpu time      1.2958: real time      1.3103
    ORTHCH:  cpu time      0.0637: real time      0.0644
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0655: real time      0.0659
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8309: real time      1.8507

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1629698E-03  (-0.2070143E-03)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1707496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4300
  0.5334  0.3265

  free energy =  -0.180022862324E+04  energy without entropy=  -0.180022053113E+04


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.1081
    SETDIJ:  cpu time      0.0134: real time      0.0136
    EDDIAG:  cpu time      0.2731: real time      0.2753
  RMM-DIIS:  cpu time      0.8642: real time      0.8714
    ORTHCH:  cpu time      0.0667: real time      0.0674
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2870: real time      1.3365

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.2127497E-04  (-0.3243713E-04)
 number of electron    1199.9999803 magnetization 
 augmentation part      -32.1707496 magnetization 

  free energy =  -0.180022860196E+04  energy without entropy=  -0.180022171830E+04


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




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


    CHARGE:  cpu time      0.0638: real time      0.0642
    FORLOC:  cpu time      0.0464: real time      0.0465
    FORNL :  cpu time      0.6871: real time      0.6926
    FORCOR:  cpu time      0.1162: real time      0.1166
    FORHAR:  cpu time      0.0595: real time      0.0600
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.22860196 eV

  energy  without entropy=    -1800.22171830  energy(sigma->0) =    -1800.22516013
 
 d Force =-0.6807068E-01[-0.997E-01,-0.364E-01]  d Energy =-0.6788053E-01-0.190E-03
 d Force =-0.2939030E+01[-0.309E+01,-0.279E+01]  d Ewald  =-0.2938733E+01-0.297E-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     6.806103    0.845846
  FORCE total and by dimension   14.650484    4.588748
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.228602  see above
  kinetic energy EKIN   =        10.077379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151223 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.963
    WAVPRE:  cpu time      0.2163: real time      0.2286
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135812.48 KBytes
  max/ min on nodes  :       6985.02       4315.97

    ORTHCH:  cpu time      0.2604: real time      0.2626
     LOOP+:  cpu time      9.0702: real time      9.1976


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0655
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time      3.0988: real time      3.1267
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0642: real time      0.0645
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2435: real time      3.2725

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7652410E-01  (-0.1485019E-02)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1695374 magnetization 

  free energy =  -0.180015209914E+04  energy without entropy=  -0.180014704132E+04


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0904
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2626: real time      0.2644
  RMM-DIIS:  cpu time      1.0985: real time      1.1059
    ORTHCH:  cpu time      0.0599: real time      0.0602
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5836: real time      1.5942

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8120399E-03  (-0.1104333E-02)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1690976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  0.7559

  free energy =  -0.180015291118E+04  energy without entropy=  -0.180014810742E+04


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2445: real time      0.2466
  RMM-DIIS:  cpu time      1.2263: real time      1.2371
    ORTHCH:  cpu time      0.0622: real time      0.0625
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0622: real time      0.0626
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6717: real time      1.6861

 eigenvalue-minimisations  :  1649
 total energy-change (2. order) :-0.1992317E-03  (-0.2130512E-03)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1690314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534  0.6534

  free energy =  -0.180015311041E+04  energy without entropy=  -0.180014827747E+04


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0642
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2666: real time      0.2687
  RMM-DIIS:  cpu time      0.8202: real time      0.8271
    ORTHCH:  cpu time      0.0626: real time      0.0634
       DOS:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2281: real time      1.2388

 eigenvalue-minimisations  :  1011
 total energy-change (2. order) :-0.1025463E-04  (-0.3020821E-04)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1690314 magnetization 

  free energy =  -0.180015312067E+04  energy without entropy=  -0.180014820843E+04


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




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


    CHARGE:  cpu time      0.0641: real time      0.0645
    FORLOC:  cpu time      0.0458: real time      0.0459
    FORNL :  cpu time      0.7298: real time      0.7351
    FORCOR:  cpu time      0.1158: real time      0.1165
    FORHAR:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.15312067 eV

  energy  without entropy=    -1800.14820843  energy(sigma->0) =    -1800.15066455
 
 d Force =-0.7569870E-01[-0.109E+00,-0.422E-01]  d Energy =-0.7548130E-01-0.217E-03
 d Force =-0.2956900E+01[-0.311E+01,-0.281E+01]  d Ewald  =-0.2956535E+01-0.365E-03


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


    POTLOK:  cpu time      0.0844: real time      0.0848


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.201195    0.853216
  FORCE total and by dimension   14.778143    4.948716
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.153121  see above
  kinetic energy EKIN   =        10.001571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151549 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.955
    WAVPRE:  cpu time      0.2163: real time      0.2233
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135815.51 KBytes
  max/ min on nodes  :       6985.17       4315.77

    ORTHCH:  cpu time      0.2988: real time      0.3008
     LOOP+:  cpu time      9.3748: real time      9.4618


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0643
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time      3.0152: real time      3.0409
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1559: real time      3.1827

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.8895081E-01  (-0.2271124E-02)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1680149 magnetization 

  free energy =  -0.180006415961E+04  energy without entropy=  -0.180006148843E+04


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0627
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2508: real time      0.2525
  RMM-DIIS:  cpu time      1.0732: real time      1.0811
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5146: real time      1.5264

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1100972E-02  (-0.1321418E-02)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1685014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  0.7613

  free energy =  -0.180006526058E+04  energy without entropy=  -0.180006267848E+04


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2389: real time      0.2405
  RMM-DIIS:  cpu time      1.1476: real time      1.1562
    ORTHCH:  cpu time      0.0573: real time      0.0577
       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      1.5713: real time      1.5825

 eigenvalue-minimisations  :  1655
 total energy-change (2. order) :-0.2076508E-03  (-0.2320721E-03)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1686918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301  0.6301

  free energy =  -0.180006546823E+04  energy without entropy=  -0.180006270219E+04


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




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      0.7576: real time      0.7630
    ORTHCH:  cpu time      0.0808: real time      0.0813
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1410: real time      1.1489

 eigenvalue-minimisations  :  1036
 total energy-change (2. order) :-0.1511451E-04  (-0.3581834E-04)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1686918 magnetization 

  free energy =  -0.180006548334E+04  energy without entropy=  -0.180006289703E+04


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




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


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5962: real time      0.5996
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1800.06548334 eV

  energy  without entropy=    -1800.06289703  energy(sigma->0) =    -1800.06419018
 
 d Force =-0.8792130E-01[-0.123E+00,-0.526E-01]  d Energy =-0.8763732E-01-0.284E-03
 d Force =-0.2968617E+01[-0.312E+01,-0.282E+01]  d Ewald  =-0.2968193E+01-0.424E-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     7.691319    0.866518
  FORCE total and by dimension   15.008529    5.399692
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.065483  see above
  kinetic energy EKIN   =         9.913605
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151879 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.950
    WAVPRE:  cpu time      0.1946: real time      0.2020
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135807.39 KBytes
  max/ min on nodes  :       6987.76       4316.26

    ORTHCH:  cpu time      0.2321: real time      0.2335
     LOOP+:  cpu time      8.7504: real time      8.8521


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.8935: real time      2.9135
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0170: real time      3.0379

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1055382E+00  (-0.1379200E-02)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.1690912 magnetization 

  free energy =  -0.179995993007E+04  energy without entropy=  -0.179995866211E+04


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0228: real time      1.0300
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4388: real time      1.4485

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1108801E-02  (-0.1270669E-02)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.1680615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6485
  0.6485

  free energy =  -0.179996103887E+04  energy without entropy=  -0.179996026497E+04


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0827
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.1573: real time      1.1656
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5914: real time      1.6033

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.2481842E-03  (-0.2828849E-03)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.1682031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5862
  0.5862  0.5862

  free energy =  -0.179996128706E+04  energy without entropy=  -0.179996033209E+04


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




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.7322: real time      0.7375
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0923: real time      1.1001

 eigenvalue-minimisations  :  1028
 total energy-change (2. order) :-0.1575475E-04  (-0.3435419E-04)
 number of electron    1199.9999818 magnetization 
 augmentation part      -32.1682031 magnetization 

  free energy =  -0.179996130281E+04  energy without entropy=  -0.179996039620E+04


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




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


    CHARGE:  cpu time      0.0775: real time      0.0785
    FORLOC:  cpu time      0.0467: real time      0.0480
    FORNL :  cpu time      0.5984: real time      0.6021
    FORCOR:  cpu time      0.1010: real time      0.1015
    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  =     -1799.96130281 eV

  energy  without entropy=    -1799.96039620  energy(sigma->0) =    -1799.96084951
 
 d Force =-0.1045425E+00[-0.142E+00,-0.670E-01]  d Energy =-0.1041805E+00-0.362E-03
 d Force =-0.2973844E+01[-0.312E+01,-0.283E+01]  d Ewald  =-0.2973382E+01-0.462E-03


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


    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     8.277162    0.885957
  FORCE total and by dimension   15.345225    5.949106
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.961303  see above
  kinetic energy EKIN   =         9.809106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152197 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.940 BETA=-0.947
    WAVPRE:  cpu time      0.1948: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135813.84 KBytes
  max/ min on nodes  :       6989.33       4314.39

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.5367: real time      8.6067


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8907: real time      2.9182
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0133: real time      3.0417

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1254447E+00  (-0.1114287E-02)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1679300 magnetization 

  free energy =  -0.179983584240E+04  energy without entropy=  -0.179983566113E+04


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0834
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0190: real time      1.0267
    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      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4489: real time      1.4628

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1001793E-02  (-0.1142664E-02)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1685038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  0.6331

  free energy =  -0.179983684420E+04  energy without entropy=  -0.179983665953E+04


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2374: real time      0.2389
  RMM-DIIS:  cpu time      1.1225: real time      1.1309
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5409: real time      1.5522

 eigenvalue-minimisations  :  1645
 total energy-change (2. order) :-0.1920733E-03  (-0.2103438E-03)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1685564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  0.7271  0.7271

  free energy =  -0.179983703627E+04  energy without entropy=  -0.179983685566E+04


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




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      0.7245: real time      0.7297
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0813: real time      1.0890

 eigenvalue-minimisations  :  1011
 total energy-change (2. order) :-0.2358036E-05  (-0.3152308E-04)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1685564 magnetization 

  free energy =  -0.179983703863E+04  energy without entropy=  -0.179983686040E+04


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




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


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5801: real time      0.5838
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1799.83703863 eV

  energy  without entropy=    -1799.83686040  energy(sigma->0) =    -1799.83694951
 
 d Force =-0.1247004E+00[-0.164E+00,-0.854E-01]  d Energy =-0.1242642E+00-0.436E-03
 d Force =-0.2969521E+01[-0.312E+01,-0.282E+01]  d Ewald  =-0.2969031E+01-0.490E-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     8.973477    0.913111
  FORCE total and by dimension   15.815542    6.609821
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.837039  see above
  kinetic energy EKIN   =         9.684589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152450 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.951
    WAVPRE:  cpu time      0.1948: real time      0.2018
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135811.48 KBytes
  max/ min on nodes  :       6990.25       4314.59

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.4248: real time      8.5019


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9515: real time      2.9726
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0761: real time      3.0981

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1469423E+00  (-0.1278770E-02)
 number of electron    1199.9999821 magnetization 
 augmentation part      -32.1693020 magnetization 

  free energy =  -0.179969009401E+04  energy without entropy=  -0.179969007688E+04


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0692: real time      1.0765
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4774: real time      1.4882

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9697330E-03  (-0.1097298E-02)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1691234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6102
  0.6102

  free energy =  -0.179969106374E+04  energy without entropy=  -0.179969104742E+04


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      1.1085: real time      1.1162
    ORTHCH:  cpu time      0.0558: real time      0.0561
       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      1.5171: real time      1.5276

 eigenvalue-minimisations  :  1633
 total energy-change (2. order) :-0.1776359E-03  (-0.1940149E-03)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1690118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7410
  0.7410  0.7410

  free energy =  -0.179969124138E+04  energy without entropy=  -0.179969122424E+04


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




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.7226: real time      0.7277
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.0778: real time      1.0851

 eigenvalue-minimisations  :  1006
 total energy-change (2. order) :-0.2292247E-05  (-0.2826213E-04)
 number of electron    1199.9999820 magnetization 
 augmentation part      -32.1690118 magnetization 

  free energy =  -0.179969124367E+04  energy without entropy=  -0.179969122607E+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      0.6003: real time      0.6037
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1799.69124367 eV

  energy  without entropy=    -1799.69122607  energy(sigma->0) =    -1799.69123487
 
 d Force =-0.1461482E+00[-0.186E+00,-0.106E+00]  d Energy =-0.1457950E+00-0.353E-03
 d Force =-0.2952807E+01[-0.310E+01,-0.281E+01]  d Ewald  =-0.2952314E+01-0.494E-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     9.768946    0.947978
  FORCE total and by dimension   16.419462    7.370005
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.691244  see above
  kinetic energy EKIN   =         9.538806
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152438 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.965
    WAVPRE:  cpu time      0.1905: real time      0.2036
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135811.98 KBytes
  max/ min on nodes  :       6990.21       4314.93

    ORTHCH:  cpu time      0.2237: real time      0.2249
     LOOP+:  cpu time      8.5057: real time      8.5799


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8521: real time      2.8722
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9783: real time      2.9992

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1669421E+00  (-0.1528582E-02)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.1693657 magnetization 

  free energy =  -0.179952429930E+04  energy without entropy=  -0.179952429847E+04


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0714: real time      0.0719
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0151: real time      1.0229
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9638146E-03  (-0.1080306E-02)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.1701314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654

  free energy =  -0.179952526312E+04  energy without entropy=  -0.179952526202E+04


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




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.1127: real time      1.1225
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5217: real time      1.5341

 eigenvalue-minimisations  :  1614
 total energy-change (2. order) :-0.1681126E-03  (-0.1848674E-03)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.1702816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  0.8057  0.8057

  free energy =  -0.179952543123E+04  energy without entropy=  -0.179952543013E+04


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




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2590: real time      0.2612
  RMM-DIIS:  cpu time      0.8018: real time      0.8077
    ORTHCH:  cpu time      0.0611: real time      0.0614
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1957: real time      1.2048

 eigenvalue-minimisations  :   997
 total energy-change (2. order) :-0.2605680E-05  (-0.2707895E-04)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.1702816 magnetization 

  free energy =  -0.179952543384E+04  energy without entropy=  -0.179952543273E+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      0.6490: real time      0.6528
    FORCOR:  cpu time      0.1087: real time      0.1091
    FORHAR:  cpu time      0.0552: 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  =     -1799.52543384 eV

  energy  without entropy=    -1799.52543273  energy(sigma->0) =    -1799.52543329
 
 d Force =-0.1660909E+00[-0.207E+00,-0.125E+00]  d Energy =-0.1658098E+00-0.281E-03
 d Force =-0.2919691E+01[-0.306E+01,-0.278E+01]  d Ewald  =-0.2919227E+01-0.465E-03


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


    POTLOK:  cpu time      0.0807: 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    10.664250    0.990964
  FORCE total and by dimension   17.163992    8.227545
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.525434  see above
  kinetic energy EKIN   =         9.373310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152124 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1952: real time      0.2385
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135808.21 KBytes
  max/ min on nodes  :       6990.92       4314.13

    ORTHCH:  cpu time      0.2402: real time      0.2417
     LOOP+:  cpu time      8.5970: real time      8.7032


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.9207: real time      2.9439
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0641: real time      0.0644
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0596: real time      3.0837

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1816571E+00  (-0.1063794E-02)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1726248 magnetization 

  free energy =  -0.179934377412E+04  energy without entropy=  -0.179934377407E+04


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.0219: real time      1.0290
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9366320E-03  (-0.1004369E-02)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1718878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7167
  0.7167

  free energy =  -0.179934471075E+04  energy without entropy=  -0.179934471070E+04


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.1571: real time      1.1649
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.5682: real time      1.5800

 eigenvalue-minimisations  :  1561
 total energy-change (2. order) :-0.1485540E-03  (-0.1631710E-03)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1715925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8366
  0.8366  0.8366

  free energy =  -0.179934485930E+04  energy without entropy=  -0.179934485926E+04


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




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      0.7039: real time      0.7087
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0606: real time      1.0679

 eigenvalue-minimisations  :   980
 total energy-change (2. order) :-0.1116666E-04  (-0.2571178E-04)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1715925 magnetization 

  free energy =  -0.179934487047E+04  energy without entropy=  -0.179934487042E+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      0.5856: real time      0.5888
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0500
    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  =     -1799.34487047 eV

  energy  without entropy=    -1799.34487042  energy(sigma->0) =    -1799.34487044
 
 d Force =-0.1807517E+00[-0.220E+00,-0.141E+00]  d Energy =-0.1805634E+00-0.188E-03
 d Force =-0.2866385E+01[-0.300E+01,-0.273E+01]  d Ewald  =-0.2865976E+01-0.409E-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    11.616994    1.039956
  FORCE total and by dimension   18.012569    9.140893
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.344870  see above
  kinetic energy EKIN   =         9.193383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151487 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.026
    WAVPRE:  cpu time      0.1918: real time      0.2011
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135810.29 KBytes
  max/ min on nodes  :       6993.48       4315.09

    ORTHCH:  cpu time      0.2244: real time      0.2260
     LOOP+:  cpu time      8.4703: real time      8.5659


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0115
     EDDAV:  cpu time      2.8206: real time      2.8405
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9448: real time      2.9657

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1866924E+00  (-0.1270513E-02)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1740508 magnetization 

  free energy =  -0.179915816692E+04  energy without entropy=  -0.179915816691E+04


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0934
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.0209: real time      1.0290
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4633: real time      1.4739

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1038152E-02  (-0.1078436E-02)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1737403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

  free energy =  -0.179915920507E+04  energy without entropy=  -0.179915920507E+04


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




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0810: real time      1.0896
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0863: real time      0.0866
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5276: real time      1.5390

 eigenvalue-minimisations  :  1567
 total energy-change (2. order) :-0.1590795E-03  (-0.1709017E-03)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1735422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8407
  0.8407  0.8407

  free energy =  -0.179915936415E+04  energy without entropy=  -0.179915936415E+04


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




--------------------------------------- Iteration     80(   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      0.2284
  RMM-DIIS:  cpu time      0.7203: real time      0.7252
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0755: real time      1.0828

 eigenvalue-minimisations  :   987
 total energy-change (2. order) :-0.1389216E-04  (-0.2716861E-04)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1735422 magnetization 

  free energy =  -0.179915937804E+04  energy without entropy=  -0.179915937804E+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      0.6205: real time      0.6241
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1799.15937804 eV

  energy  without entropy=    -1799.15937804  energy(sigma->0) =    -1799.15937804
 
 d Force =-0.1856327E+00[-0.223E+00,-0.148E+00]  d Energy =-0.1854924E+00-0.140E-03
 d Force =-0.2789821E+01[-0.292E+01,-0.266E+01]  d Ewald  =-0.2789483E+01-0.337E-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    12.557982    1.090935
  FORCE total and by dimension   18.895550   10.046409
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.159378  see above
  kinetic energy EKIN   =         9.008756
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150622 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   250.320
 mean temperature <T/S>/<1/S>  :   250.320

 Prediction of Wavefunctions ALPHA= 2.046 BETA=-1.055
    WAVPRE:  cpu time      0.2398: real time      0.2872
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135810.48 KBytes
  max/ min on nodes  :       6994.96       4315.41

    ORTHCH:  cpu time      0.2243: real time      0.2261
     LOOP+:  cpu time      8.4404: real time      8.5469


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0729
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      2.8374: real time      2.8578
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9740: real time      2.9953

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1783987E+00  (-0.1537410E-02)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.1773022 magnetization 

  free energy =  -0.179898096549E+04  energy without entropy=  -0.179898096549E+04


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0599
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0153: real time      1.0229
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4263: real time      1.4374

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1155634E-02  (-0.1194605E-02)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.1759537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5954
  0.5954

  free energy =  -0.179898212112E+04  energy without entropy=  -0.179898212112E+04


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




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2302
  RMM-DIIS:  cpu time      1.1256: real time      1.1335
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5332: real time      1.5440

 eigenvalue-minimisations  :  1652
 total energy-change (2. order) :-0.2164406E-03  (-0.2271208E-03)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.1752777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7249
  0.7249  0.7249

  free energy =  -0.179898233756E+04  energy without entropy=  -0.179898233756E+04


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




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.7395: real time      0.7450
    ORTHCH:  cpu time      0.0846: real time      0.0849
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1240: real time      1.1317

 eigenvalue-minimisations  :  1027
 total energy-change (2. order) :-0.1777917E-04  (-0.3100999E-04)
 number of electron    1199.9999832 magnetization 
 augmentation part      -32.1752777 magnetization 

  free energy =  -0.179898235534E+04  energy without entropy=  -0.179898235534E+04


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




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


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.6046: real time      0.6081
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1798.98235534 eV

  energy  without entropy=    -1798.98235534  energy(sigma->0) =    -1798.98235534
 
 d Force =-0.1771040E+00[-0.211E+00,-0.143E+00]  d Energy =-0.1770227E+00-0.813E-04
 d Force =-0.2689317E+01[-0.281E+01,-0.257E+01]  d Ewald  =-0.2689065E+01-0.253E-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    13.412981    1.139211
  FORCE total and by dimension   19.731707   10.875450
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.982355  see above
  kinetic energy EKIN   =         8.832722
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149633 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.060 BETA=-1.068
    WAVPRE:  cpu time      0.1925: real time      0.2012
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135808.94 KBytes
  max/ min on nodes  :       6995.26       4314.73

    ORTHCH:  cpu time      0.2324: real time      0.2337
     LOOP+:  cpu time      8.4316: real time      8.5017


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8683: real time      2.8901
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9918: real time      3.0145

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1542240E+00  (-0.1363328E-02)
 number of electron    1199.9999842 magnetization 
 augmentation part      -32.1780974 magnetization 

  free energy =  -0.179882811357E+04  energy without entropy=  -0.179882811357E+04


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




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0152: real time      1.0224
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4260: real time      1.4356

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1017195E-02  (-0.1047126E-02)
 number of electron    1199.9999842 magnetization 
 augmentation part      -32.1776467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5023
  0.5023

  free energy =  -0.179882913077E+04  energy without entropy=  -0.179882913077E+04


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




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.1548: real time      1.1646
    ORTHCH:  cpu time      0.0629: real time      0.0633
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0662: real time      0.0666
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5863: real time      1.5989

 eigenvalue-minimisations  :  1593
 total energy-change (2. order) :-0.1706015E-03  (-0.1791532E-03)
 number of electron    1199.9999842 magnetization 
 augmentation part      -32.1773471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  0.7702  0.7702

  free energy =  -0.179882930137E+04  energy without entropy=  -0.179882930137E+04


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




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0901
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2627: real time      0.2645
  RMM-DIIS:  cpu time      0.8177: real time      0.8238
    ORTHCH:  cpu time      0.1001: real time      0.1006
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2847: real time      1.2947

 eigenvalue-minimisations  :   990
 total energy-change (2. order) :-0.1414831E-04  (-0.2852231E-04)
 number of electron    1199.9999842 magnetization 
 augmentation part      -32.1773471 magnetization 

  free energy =  -0.179882931552E+04  energy without entropy=  -0.179882931552E+04


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




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


    CHARGE:  cpu time      0.0604: real time      0.0607
    FORLOC:  cpu time      0.0446: real time      0.0447
    FORNL :  cpu time      0.6653: real time      0.6694
    FORCOR:  cpu time      0.1108: real time      0.1112
    FORHAR:  cpu time      0.0542: real time      0.0545
    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  =     -1798.82931552 eV

  energy  without entropy=    -1798.82931552  energy(sigma->0) =    -1798.82931552
 
 d Force =-0.1530308E+00[-0.184E+00,-0.123E+00]  d Energy =-0.1530398E+00 0.905E-05
 d Force =-0.2567743E+01[-0.268E+01,-0.245E+01]  d Ewald  =-0.2567575E+01-0.169E-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    14.089624    1.178288
  FORCE total and by dimension   20.408545   11.542267
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.829316  see above
  kinetic energy EKIN   =         8.680637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.148679 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.055 BETA=-1.062
    WAVPRE:  cpu time      0.2022: real time      0.2088
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135808.21 KBytes
  max/ min on nodes  :       6996.20       4314.87

    ORTHCH:  cpu time      0.3549: real time      0.3566
     LOOP+:  cpu time      8.8929: real time      8.9650


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0319: real time      0.0319
     EDDAV:  cpu time      3.9814: real time      4.0048
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.1257: real time      4.1502

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1153695E+00  (-0.1099167E-02)
 number of electron    1199.9999848 magnetization 
 augmentation part      -32.1804653 magnetization 

  free energy =  -0.179871393186E+04  energy without entropy=  -0.179871393186E+04


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




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0836
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0412: real time      1.0486
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4699: real time      1.4842

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9008239E-03  (-0.9459197E-03)
 number of electron    1199.9999848 magnetization 
 augmentation part      -32.1794369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6304
  0.6304

  free energy =  -0.179871483268E+04  energy without entropy=  -0.179871483268E+04


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




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2339: real time      0.2353
  RMM-DIIS:  cpu time      1.0887: real time      1.0965
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5033: real time      1.5136

 eigenvalue-minimisations  :  1578
 total energy-change (2. order) :-0.1506364E-03  (-0.1604210E-03)
 number of electron    1199.9999848 magnetization 
 augmentation part      -32.1788498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8767
  0.8767  0.8767

  free energy =  -0.179871498332E+04  energy without entropy=  -0.179871498332E+04


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




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2308
  RMM-DIIS:  cpu time      0.7117: real time      0.7167
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0690: real time      1.0776

 eigenvalue-minimisations  :   994
 total energy-change (2. order) :-0.1186750E-04  (-0.2576890E-04)
 number of electron    1199.9999848 magnetization 
 augmentation part      -32.1788498 magnetization 

  free energy =  -0.179871499518E+04  energy without entropy=  -0.179871499518E+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      0.5835: real time      0.5868
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1798.71499518 eV

  energy  without entropy=    -1798.71499518  energy(sigma->0) =    -1798.71499518
 
 d Force =-0.1143060E+00[-0.142E+00,-0.870E-01]  d Energy =-0.1143203E+00 0.143E-04
 d Force =-0.2432512E+01[-0.255E+01,-0.232E+01]  d Ewald  =-0.2432399E+01-0.113E-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    14.491844    1.201990
  FORCE total and by dimension   20.819085   11.958270
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.714995  see above
  kinetic energy EKIN   =         8.566936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.148059 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.035 BETA=-1.041
    WAVPRE:  cpu time      0.1951: real time      0.2025
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135818.88 KBytes
  max/ min on nodes  :       6997.88       4315.03

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      9.5124: real time      9.5881


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.9300: real time      2.9497
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.0538: real time      3.0743

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6683575E-01  (-0.1174867E-02)
 number of electron    1199.9999848 magnetization 
 augmentation part      -32.1807611 magnetization 

  free energy =  -0.179864814757E+04  energy without entropy=  -0.179864814757E+04


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




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0166: real time      1.0234
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4274: real time      1.4376

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8200843E-03  (-0.8484026E-03)
 number of electron    1199.9999848 magnetization 
 augmentation part      -32.1804972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7382
  0.7382

  free energy =  -0.179864896765E+04  energy without entropy=  -0.179864896765E+04


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




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.0572: real time      1.0643
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4670: real time      1.4767

 eigenvalue-minimisations  :  1545
 total energy-change (2. order) :-0.1429250E-03  (-0.1477829E-03)
 number of electron    1199.9999848 magnetization 
 augmentation part      -32.1802406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  0.7984  0.7984

  free energy =  -0.179864911058E+04  energy without entropy=  -0.179864911058E+04


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




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2340: real time      0.2354
  RMM-DIIS:  cpu time      0.6996: real time      0.7046
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0612: real time      1.0684

 eigenvalue-minimisations  :   963
 total energy-change (2. order) :-0.1729234E-04  (-0.2356581E-04)
 number of electron    1199.9999848 magnetization 
 augmentation part      -32.1802406 magnetization 

  free energy =  -0.179864912787E+04  energy without entropy=  -0.179864912787E+04


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




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


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5822: real time      0.5853
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1798.64912787 eV

  energy  without entropy=    -1798.64912787  energy(sigma->0) =    -1798.64912787
 
 d Force =-0.6574311E-01[-0.913E-01,-0.402E-01]  d Energy =-0.6586731E-01 0.124E-03
 d Force =-0.2295104E+01[-0.241E+01,-0.218E+01]  d Ewald  =-0.2295024E+01-0.799E-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    14.549115    1.205713
  FORCE total and by dimension   20.883568   12.057803
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.649128  see above
  kinetic energy EKIN   =         8.501287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.147841 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.012
    WAVPRE:  cpu time      0.1937: real time      0.2012
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135819.62 KBytes
  max/ min on nodes  :       6998.12       4314.55

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.3527: real time      8.4174


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8829: real time      2.9033
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0087: real time      3.0300

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1633920E-01  (-0.1413105E-02)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.1816242 magnetization 

  free energy =  -0.179863277137E+04  energy without entropy=  -0.179863277137E+04


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




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.1027: real time      1.1105
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5116: real time      1.5219

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8618029E-03  (-0.8831320E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.1812149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7222
  0.7222

  free energy =  -0.179863363318E+04  energy without entropy=  -0.179863363318E+04


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




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2280: real time      0.2293
  RMM-DIIS:  cpu time      1.1248: real time      1.1329
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5324: real time      1.5431

 eigenvalue-minimisations  :  1653
 total energy-change (2. order) :-0.2286149E-03  (-0.2307299E-03)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.1808475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411  0.6411

  free energy =  -0.179863386179E+04  energy without entropy=  -0.179863386179E+04


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




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.6932: real time      0.6983
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0510: real time      1.0584

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1829163E-04  (-0.2319368E-04)
 number of electron    1199.9999849 magnetization 
 augmentation part      -32.1808475 magnetization 

  free energy =  -0.179863388008E+04  energy without entropy=  -0.179863388008E+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      0.5861: real time      0.5895
    FORCOR:  cpu time      0.1141: real time      0.1145
    FORHAR:  cpu time      0.0702: real time      0.0736
    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  =     -1798.63388008 eV

  energy  without entropy=    -1798.63388008  energy(sigma->0) =    -1798.63388008
 
 d Force =-0.1520976E-01[-0.413E-01, 0.108E-01]  d Energy =-0.1524779E-01 0.380E-04
 d Force =-0.2169788E+01[-0.229E+01,-0.205E+01]  d Ewald  =-0.2169717E+01-0.703E-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    14.231780    1.187856
  FORCE total and by dimension   20.574277   11.813651
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.633880  see above
  kinetic energy EKIN   =         8.485604
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.148276 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.980
    WAVPRE:  cpu time      0.1863: real time      0.2202
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135817.70 KBytes
  max/ min on nodes  :       6996.44       4314.50

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.4766: real time      8.5739


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8496: real time      2.8707
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9760: real time      2.9979

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2750253E-01  (-0.1959840E-02)
 number of electron    1199.9999855 magnetization 
 augmentation part      -32.1812551 magnetization 

  free energy =  -0.179866136432E+04  energy without entropy=  -0.179866136432E+04


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




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.1397: real time      1.1482
    ORTHCH:  cpu time      0.0606: real time      0.0610
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0614: real time      0.0620
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5639: real time      1.5756

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8081248E-03  (-0.8309699E-03)
 number of electron    1199.9999854 magnetization 
 augmentation part      -32.1812943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5829
  0.5829

  free energy =  -0.179866217244E+04  energy without entropy=  -0.179866217244E+04


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




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0632
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2556: real time      0.2572
  RMM-DIIS:  cpu time      1.1545: real time      1.1624
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6031: real time      1.6145

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1722047E-03  (-0.1734318E-03)
 number of electron    1199.9999854 magnetization 
 augmentation part      -32.1811744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705  0.6705

  free energy =  -0.179866234465E+04  energy without entropy=  -0.179866234465E+04


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




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2394: real time      0.2410
  RMM-DIIS:  cpu time      0.7386: real time      0.7435
    ORTHCH:  cpu time      0.0579: real time      0.0584
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1103: real time      1.1178

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1879245E-04  (-0.2464744E-04)
 number of electron    1199.9999854 magnetization 
 augmentation part      -32.1811744 magnetization 

  free energy =  -0.179866236344E+04  energy without entropy=  -0.179866236344E+04


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




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


    CHARGE:  cpu time      0.0538: real time      0.0540
    FORLOC:  cpu time      0.0398: real time      0.0398
    FORNL :  cpu time      0.6048: real time      0.6081
    FORCOR:  cpu time      0.1022: real time      0.1026
    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  =     -1798.66236344 eV

  energy  without entropy=    -1798.66236344  energy(sigma->0) =    -1798.66236344
 
 d Force = 0.2853175E-01[-0.115E-05, 0.571E-01]  d Energy = 0.2848336E-01 0.484E-04
 d Force =-0.2069899E+01[-0.220E+01,-0.194E+01]  d Ewald  =-0.2069847E+01-0.516E-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    13.552753    1.150621
  FORCE total and by dimension   19.929338   11.240896
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.662363  see above
  kinetic energy EKIN   =         8.513191
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149173 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.950
    WAVPRE:  cpu time      0.1950: real time      0.2028
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135821.41 KBytes
  max/ min on nodes  :       6997.84       4315.29

    ORTHCH:  cpu time      0.2303: real time      0.2316
     LOOP+:  cpu time      8.6355: real time      8.7055


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7048: real time      2.7250
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8303: real time      2.8514

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5715370E-01  (-0.1374381E-02)
 number of electron    1199.9999858 magnetization 
 augmentation part      -32.1805042 magnetization 

  free energy =  -0.179871949835E+04  energy without entropy=  -0.179871949835E+04


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




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0813
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0240: real time      1.0308
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0528: real time      0.0532
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4587: real time      1.4681

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7670276E-03  (-0.8016146E-03)
 number of electron    1199.9999858 magnetization 
 augmentation part      -32.1808299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5829
  0.5829

  free energy =  -0.179872026538E+04  energy without entropy=  -0.179872026538E+04


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




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.1985: real time      1.2062
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6105: real time      1.6208

 eigenvalue-minimisations  :  1588
 total energy-change (2. order) :-0.1641954E-03  (-0.1675969E-03)
 number of electron    1199.9999858 magnetization 
 augmentation part      -32.1807993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8131
  0.8131  0.8131

  free energy =  -0.179872042957E+04  energy without entropy=  -0.179872042957E+04


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




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0806
    SETDIJ:  cpu time      0.0263: real time      0.0265
    EDDIAG:  cpu time      0.2408: real time      0.2431
  RMM-DIIS:  cpu time      0.7295: real time      0.7347
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1340: real time      1.1427

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.1431598E-04  (-0.2465246E-04)
 number of electron    1199.9999858 magnetization 
 augmentation part      -32.1807993 magnetization 

  free energy =  -0.179872044389E+04  energy without entropy=  -0.179872044389E+04


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




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


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.5884: real time      0.5920
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1798.72044389 eV

  energy  without entropy=    -1798.72044389  energy(sigma->0) =    -1798.72044389
 
 d Force = 0.5825550E-01[ 0.258E-01, 0.908E-01]  d Energy = 0.5808045E-01 0.175E-03
 d Force =-0.2004089E+01[-0.215E+01,-0.186E+01]  d Ewald  =-0.2004071E+01-0.175E-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    12.564047    1.099567
  FORCE total and by dimension   19.045065   10.384846
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.720444  see above
  kinetic energy EKIN   =         8.570244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150200 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.920 BETA=-0.926
    WAVPRE:  cpu time      0.1870: real time      0.2287
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135822.25 KBytes
  max/ min on nodes  :       6997.59       4315.45

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.3785: real time      8.4800


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7547: real time      2.7749
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8791: real time      2.9002

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6907491E-01  (-0.9493372E-03)
 number of electron    1199.9999859 magnetization 
 augmentation part      -32.1791587 magnetization 

  free energy =  -0.179878950448E+04  energy without entropy=  -0.179878950448E+04


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




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0619
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0178: real time      1.0248
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4300: real time      1.4407

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7845002E-03  (-0.8246970E-03)
 number of electron    1199.9999859 magnetization 
 augmentation part      -32.1800211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  0.6302

  free energy =  -0.179879028898E+04  energy without entropy=  -0.179879028898E+04


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




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.1064: real time      1.1144
    ORTHCH:  cpu time      0.0894: real time      0.0899
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0770: real time      0.0773
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5757: real time      1.5866

 eigenvalue-minimisations  :  1627
 total energy-change (2. order) :-0.1769570E-03  (-0.1852776E-03)
 number of electron    1199.9999859 magnetization 
 augmentation part      -32.1801041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  0.7685  0.7685

  free energy =  -0.179879046593E+04  energy without entropy=  -0.179879046593E+04


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




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.7058: real time      0.7115
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0621: real time      1.0702

 eigenvalue-minimisations  :   971
 total energy-change (2. order) :-0.1411638E-04  (-0.2298914E-04)
 number of electron    1199.9999859 magnetization 
 augmentation part      -32.1801041 magnetization 

  free energy =  -0.179879048005E+04  energy without entropy=  -0.179879048005E+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      0.5868: real time      0.5903
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0628: real time      0.0631
    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  =     -1798.79048005 eV

  energy  without entropy=    -1798.79048005  energy(sigma->0) =    -1798.79048005
 
 d Force = 0.7021671E-01[ 0.335E-01, 0.107E+00]  d Energy = 0.7003616E-01 0.181E-03
 d Force =-0.1973254E+01[-0.213E+01,-0.181E+01]  d Ewald  =-0.1973288E+01 0.337E-04


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


    POTLOK:  cpu time      0.0777: 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    11.370326    1.042860
  FORCE total and by dimension   18.062873    9.346361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.790480  see above
  kinetic energy EKIN   =         8.639261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151219 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.907 BETA=-0.914
    WAVPRE:  cpu time      0.1923: real time      0.2010
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135822.62 KBytes
  max/ min on nodes  :       6996.27       4314.68

    ORTHCH:  cpu time      0.2213: real time      0.2226
     LOOP+:  cpu time      8.3078: real time      8.3764


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7537: real time      2.7730
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8748: real time      2.8949

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6405344E-01  (-0.9658825E-03)
 number of electron    1199.9999859 magnetization 
 augmentation part      -32.1779179 magnetization 

  free energy =  -0.179885451937E+04  energy without entropy=  -0.179885451937E+04


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




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.0160: real time      1.0230
    ORTHCH:  cpu time      0.0549: real time      0.0554
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4258: real time      1.4357

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8425800E-03  (-0.8692098E-03)
 number of electron    1199.9999859 magnetization 
 augmentation part      -32.1788051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6214
  0.6214

  free energy =  -0.179885536195E+04  energy without entropy=  -0.179885536195E+04


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




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3343: real time      0.3359
  RMM-DIIS:  cpu time      1.1251: real time      1.1334
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6404: real time      1.6513

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1922686E-03  (-0.2008641E-03)
 number of electron    1199.9999859 magnetization 
 augmentation part      -32.1790309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  0.7497  0.7497

  free energy =  -0.179885555422E+04  energy without entropy=  -0.179885555422E+04


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




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0857
    SETDIJ:  cpu time      0.0196: real time      0.0197
    EDDIAG:  cpu time      0.2790: real time      0.2810
  RMM-DIIS:  cpu time      0.7135: real time      0.7191
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1543: real time      1.1636

 eigenvalue-minimisations  :   977
 total energy-change (2. order) :-0.1572776E-04  (-0.2439045E-04)
 number of electron    1199.9999859 magnetization 
 augmentation part      -32.1790309 magnetization 

  free energy =  -0.179885556995E+04  energy without entropy=  -0.179885556995E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5843: real time      0.5876
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1798.85556995 eV

  energy  without entropy=    -1798.85556995  energy(sigma->0) =    -1798.85556995
 
 d Force = 0.6533422E-01[ 0.256E-01, 0.105E+00]  d Energy = 0.6508990E-01 0.244E-03
 d Force =-0.1970506E+01[-0.214E+01,-0.180E+01]  d Ewald  =-0.1970600E+01 0.942E-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    10.062625    0.988056
  FORCE total and by dimension   17.113624    8.212089
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.855570  see above
  kinetic energy EKIN   =         8.703602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  225.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151968 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.910 BETA=-0.918
    WAVPRE:  cpu time      0.1911: real time      0.2050
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135820.49 KBytes
  max/ min on nodes  :       6995.76       4316.20

    ORTHCH:  cpu time      0.2713: real time      0.2728
     LOOP+:  cpu time      8.4868: real time      8.5610


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8991: real time      2.9205
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0297: real time      3.0520

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.4640422E-01  (-0.9978852E-03)
 number of electron    1199.9999862 magnetization 
 augmentation part      -32.1767494 magnetization 

  free energy =  -0.179890195845E+04  energy without entropy=  -0.179890195845E+04


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




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2411: real time      0.2428
  RMM-DIIS:  cpu time      1.0540: real time      1.0612
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0534: real time      0.0536
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.4827: real time      1.4930

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7673371E-03  (-0.8056490E-03)
 number of electron    1199.9999862 magnetization 
 augmentation part      -32.1776714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6283
  0.6283

  free energy =  -0.179890272578E+04  energy without entropy=  -0.179890272578E+04


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




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0839
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2358: real time      0.2374
  RMM-DIIS:  cpu time      1.0882: real time      1.0959
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5264: real time      1.5407

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1361110E-03  (-0.1480413E-03)
 number of electron    1199.9999862 magnetization 
 augmentation part      -32.1777388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7533
  0.7533  0.7533

  free energy =  -0.179890286190E+04  energy without entropy=  -0.179890286190E+04


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




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      0.7024: real time      0.7080
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0627: real time      1.0707

 eigenvalue-minimisations  :   961
 total energy-change (2. order) :-0.1424915E-04  (-0.2215435E-04)
 number of electron    1199.9999862 magnetization 
 augmentation part      -32.1777388 magnetization 

  free energy =  -0.179890287614E+04  energy without entropy=  -0.179890287614E+04


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




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


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5862: real time      0.5895
    FORCOR:  cpu time      0.1009: real time      0.1014
    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  =     -1798.90287614 eV

  energy  without entropy=    -1798.90287614  energy(sigma->0) =    -1798.90287614
 
 d Force = 0.4764241E-01[ 0.611E-02, 0.892E-01]  d Energy = 0.4730619E-01 0.336E-03
 d Force =-0.1982865E+01[-0.216E+01,-0.180E+01]  d Ewald  =-0.1983012E+01 0.146E-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     8.703567    0.940325
  FORCE total and by dimension   16.286903    7.042841
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.902876  see above
  kinetic energy EKIN   =         8.750560
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152316 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   223.147
 mean temperature <T/S>/<1/S>  :   223.147

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.940
    WAVPRE:  cpu time      0.2026: real time      0.2144
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135833.58 KBytes
  max/ min on nodes  :       6995.10       4317.33

    ORTHCH:  cpu time      0.2254: real time      0.2270
     LOOP+:  cpu time      8.4599: real time      8.5361


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.9562: real time      2.9766
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0813: real time      3.1027

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2129800E-01  (-0.9636234E-03)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1755501 magnetization 

  free energy =  -0.179892415990E+04  energy without entropy=  -0.179892415990E+04


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




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2513: real time      0.2528
  RMM-DIIS:  cpu time      1.0214: real time      1.0288
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.4536: real time      1.4638

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7667986E-03  (-0.7990843E-03)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1762734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6011
  0.6011

  free energy =  -0.179892492670E+04  energy without entropy=  -0.179892492670E+04


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




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0617
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0706: real time      1.0784
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4839: real time      1.4953

 eigenvalue-minimisations  :  1562
 total energy-change (2. order) :-0.1370892E-03  (-0.1478920E-03)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1762608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  0.7566  0.7566

  free energy =  -0.179892506378E+04  energy without entropy=  -0.179892506378E+04


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




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.7048: real time      0.7100
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0633: real time      1.0708

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1356548E-04  (-0.2191444E-04)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1762608 magnetization 

  free energy =  -0.179892507735E+04  energy without entropy=  -0.179892507735E+04


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




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


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5888: real time      0.5921
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1798.92507735 eV

  energy  without entropy=    -1798.92507735  energy(sigma->0) =    -1798.92507735
 
 d Force = 0.2257675E-01[-0.191E-01, 0.642E-01]  d Energy = 0.2220121E-01 0.376E-03
 d Force =-0.1994937E+01[-0.218E+01,-0.181E+01]  d Ewald  =-0.1995119E+01 0.181E-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     7.368467    0.903472
  FORCE total and by dimension   15.648592    5.911075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.925077  see above
  kinetic energy EKIN   =         8.772785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152292 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.974
    WAVPRE:  cpu time      0.1938: real time      0.2037
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135839.98 KBytes
  max/ min on nodes  :       6994.93       4318.12

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.4323: real time      8.5025


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8524: real time      2.8724
       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      2.9779: real time      2.9988

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5507473E-02  (-0.9187755E-03)
 number of electron    1199.9999874 magnetization 
 augmentation part      -32.1741289 magnetization 

  free energy =  -0.179891955631E+04  energy without entropy=  -0.179891955631E+04


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




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2429: real time      0.2445
  RMM-DIIS:  cpu time      1.0483: real time      1.0554
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4723: real time      1.4821

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7957347E-03  (-0.8284257E-03)
 number of electron    1199.9999874 magnetization 
 augmentation part      -32.1746555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6114
  0.6114

  free energy =  -0.179892035205E+04  energy without entropy=  -0.179892035205E+04


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




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2329
  RMM-DIIS:  cpu time      1.1026: real time      1.1171
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5136: real time      1.5314

 eigenvalue-minimisations  :  1623
 total energy-change (2. order) :-0.1773713E-03  (-0.1878542E-03)
 number of electron    1199.9999874 magnetization 
 augmentation part      -32.1745320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7347
  0.7347  0.7347

  free energy =  -0.179892052942E+04  energy without entropy=  -0.179892052942E+04


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




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.7041: real time      0.7091
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0599: real time      1.0673

 eigenvalue-minimisations  :   981
 total energy-change (2. order) :-0.1688401E-04  (-0.2384174E-04)
 number of electron    1199.9999874 magnetization 
 augmentation part      -32.1745320 magnetization 

  free energy =  -0.179892054630E+04  energy without entropy=  -0.179892054630E+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      0.5815: real time      0.5850
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1798.92054630 eV

  energy  without entropy=    -1798.92054630  energy(sigma->0) =    -1798.92054630
 
 d Force =-0.4118149E-02[-0.445E-01, 0.362E-01]  d Energy =-0.4531048E-02 0.413E-03
 d Force =-0.1991165E+01[-0.218E+01,-0.180E+01]  d Ewald  =-0.1991353E+01 0.188E-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     6.846197    0.878096
  FORCE total and by dimension   15.209063    5.298704
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.920546  see above
  kinetic energy EKIN   =         8.768596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151950 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2050: real time      0.2115
    FEWALD:  cpu time      0.0096: real time      0.0096

 real space projection operators:
  total allocation   :     135842.47 KBytes
  max/ min on nodes  :       6995.95       4318.08

    ORTHCH:  cpu time      0.2546: real time      0.2559
     LOOP+:  cpu time      8.4105: real time      8.4838


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.9074: real time      2.9281
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0309: real time      3.0525

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.2949199E-01  (-0.9739359E-03)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.1727538 magnetization 

  free energy =  -0.179889103743E+04  energy without entropy=  -0.179889103743E+04


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




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0327: real time      1.0445
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4448: real time      1.4592

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8611912E-03  (-0.8873258E-03)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.1728609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  0.6055

  free energy =  -0.179889189862E+04  energy without entropy=  -0.179889189862E+04


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




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.1336: real time      1.1422
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.5448: real time      1.5560

 eigenvalue-minimisations  :  1652
 total energy-change (2. order) :-0.1968362E-03  (-0.2026936E-03)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.1725791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7153
  0.7153  0.7153

  free energy =  -0.179889209546E+04  energy without entropy=  -0.179889209546E+04


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




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0615
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      0.6987: real time      0.7035
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.0562: real time      1.0644

 eigenvalue-minimisations  :   972
 total energy-change (2. order) :-0.1777953E-04  (-0.2448581E-04)
 number of electron    1199.9999879 magnetization 
 augmentation part      -32.1725791 magnetization 

  free energy =  -0.179889211324E+04  energy without entropy=  -0.179889211324E+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      0.5848: real time      0.5880
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1798.89211324 eV

  energy  without entropy=    -1798.89211324  energy(sigma->0) =    -1798.89211324
 
 d Force =-0.2810034E-01[-0.665E-01, 0.103E-01]  d Energy =-0.2843307E-01 0.333E-03
 d Force =-0.1959269E+01[-0.215E+01,-0.177E+01]  d Ewald  =-0.1959435E+01 0.166E-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     6.781206    0.862116
  FORCE total and by dimension   14.932285    5.291513
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.892113  see above
  kinetic energy EKIN   =         8.740617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151497 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.027
    WAVPRE:  cpu time      0.1926: real time      0.1996
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135839.38 KBytes
  max/ min on nodes  :       6995.71       4318.66

    ORTHCH:  cpu time      0.2218: real time      0.2232
     LOOP+:  cpu time      8.4194: real time      8.4918


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8015: real time      2.8217
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9265: real time      2.9475

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4825944E-01  (-0.1241687E-02)
 number of electron    1199.9999884 magnetization 
 augmentation part      -32.1709989 magnetization 

  free energy =  -0.179884383602E+04  energy without entropy=  -0.179884383602E+04


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




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0169: real time      1.0239
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4258: real time      1.4355

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7884577E-03  (-0.8112968E-03)
 number of electron    1199.9999884 magnetization 
 augmentation part      -32.1708288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5858
  0.5858

  free energy =  -0.179884462448E+04  energy without entropy=  -0.179884462448E+04


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




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0962: real time      0.0967
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2244: real time      0.2258
  RMM-DIIS:  cpu time      1.1133: real time      1.1223
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5548: real time      1.5664

 eigenvalue-minimisations  :  1591
 total energy-change (2. order) :-0.1594998E-03  (-0.1642241E-03)
 number of electron    1199.9999884 magnetization 
 augmentation part      -32.1704531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600  0.6600

  free energy =  -0.179884478398E+04  energy without entropy=  -0.179884478398E+04


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




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      0.7291: real time      0.7507
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0900: real time      1.1140

 eigenvalue-minimisations  :   981
 total energy-change (2. order) :-0.1914246E-04  (-0.2441556E-04)
 number of electron    1199.9999884 magnetization 
 augmentation part      -32.1704531 magnetization 

  free energy =  -0.179884480312E+04  energy without entropy=  -0.179884480312E+04


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




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


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6193: real time      0.6228
    FORCOR:  cpu time      0.1178: real time      0.1182
    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  =     -1798.84480312 eV

  energy  without entropy=    -1798.84480312  energy(sigma->0) =    -1798.84480312
 
 d Force =-0.4695294E-01[-0.831E-01,-0.108E-01]  d Energy =-0.4731012E-01 0.357E-03
 d Force =-0.1891447E+01[-0.208E+01,-0.171E+01]  d Ewald  =-0.1891571E+01 0.124E-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     6.701440    0.853622
  FORCE total and by dimension   14.785171    5.279793
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.844803  see above
  kinetic energy EKIN   =         8.693895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150908 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.027 BETA=-1.035
    WAVPRE:  cpu time      0.1863: real time      0.2248
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135843.10 KBytes
  max/ min on nodes  :       6997.88       4318.41

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.3865: real time      8.5001


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.6584: real time      2.6777
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7818: real time      2.8020

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.6049862E-01  (-0.1003594E-02)
 number of electron    1199.9999888 magnetization 
 augmentation part      -32.1686416 magnetization 

  free energy =  -0.179878428536E+04  energy without entropy=  -0.179878428536E+04


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




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.1072: real time      1.1166
    ORTHCH:  cpu time      0.0630: real time      0.0638
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0636: real time      0.0640
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5352: real time      1.5478

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6873445E-03  (-0.7053879E-03)
 number of electron    1199.9999888 magnetization 
 augmentation part      -32.1683412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5535
  0.5535

  free energy =  -0.179878497270E+04  energy without entropy=  -0.179878497270E+04


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




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0641
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2666: real time      0.2691
  RMM-DIIS:  cpu time      1.2175: real time      1.2282
    ORTHCH:  cpu time      0.0624: real time      0.0628
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0653: real time      0.0657
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6906: real time      1.7056

 eigenvalue-minimisations  :  1590
 total energy-change (2. order) :-0.1475348E-03  (-0.1506417E-03)
 number of electron    1199.9999888 magnetization 
 augmentation part      -32.1680380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6234
  0.6234  0.6234

  free energy =  -0.179878512024E+04  energy without entropy=  -0.179878512024E+04


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




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0643
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.3202: real time      0.3226
  RMM-DIIS:  cpu time      0.7976: real time      0.8036
    ORTHCH:  cpu time      0.0626: real time      0.0630
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2579: real time      1.2677

 eigenvalue-minimisations  :   962
 total energy-change (2. order) :-0.1698477E-04  (-0.2207034E-04)
 number of electron    1199.9999888 magnetization 
 augmentation part      -32.1680380 magnetization 

  free energy =  -0.179878513722E+04  energy without entropy=  -0.179878513722E+04


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




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


    CHARGE:  cpu time      0.0640: real time      0.0650
    FORLOC:  cpu time      0.0460: real time      0.0461
    FORNL :  cpu time      0.6946: real time      0.6997
    FORCOR:  cpu time      0.1192: real time      0.1200
    FORHAR:  cpu time      0.0618: real time      0.0620
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.78513722 eV

  energy  without entropy=    -1798.78513722  energy(sigma->0) =    -1798.78513722
 
 d Force =-0.5947078E-01[-0.934E-01,-0.256E-01]  d Energy =-0.5966589E-01 0.195E-03
 d Force =-0.1784489E+01[-0.197E+01,-0.160E+01]  d Ewald  =-0.1784563E+01 0.744E-04


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


    POTLOK:  cpu time      0.0916: real time      0.0920


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.602421    0.850071
  FORCE total and by dimension   14.723664    5.256674
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.785137  see above
  kinetic energy EKIN   =         8.634698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150440 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.027 BETA=-1.033
    WAVPRE:  cpu time      0.2393: real time      0.2462
    FEWALD:  cpu time      0.0082: real time      0.0085

 real space projection operators:
  total allocation   :     135845.45 KBytes
  max/ min on nodes  :       6998.53       4318.98

    ORTHCH:  cpu time      0.2794: real time      0.2814
     LOOP+:  cpu time      8.8959: real time      8.9745


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time      3.2907: real time      3.3246
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0669: real time      0.0673
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.4389: real time      3.4740

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6693168E-01  (-0.8493710E-03)
 number of electron    1199.9999890 magnetization 
 augmentation part      -32.1659271 magnetization 

  free energy =  -0.179871818856E+04  energy without entropy=  -0.179871818856E+04


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




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0656
    SETDIJ:  cpu time      0.0148: real time      0.0149
    EDDIAG:  cpu time      0.2752: real time      0.2777
  RMM-DIIS:  cpu time      1.1892: real time      1.1999
    ORTHCH:  cpu time      0.0645: real time      0.0654
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0676: real time      0.0680
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6779: real time      1.6934

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7268498E-03  (-0.7503469E-03)
 number of electron    1199.9999890 magnetization 
 augmentation part      -32.1656722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5562
  0.5562

  free energy =  -0.179871891541E+04  energy without entropy=  -0.179871891541E+04


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




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0660
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.2764: real time      0.2791
  RMM-DIIS:  cpu time      1.3344: real time      1.3465
    ORTHCH:  cpu time      0.0637: real time      0.0646
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0690: real time      0.0694
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8254: real time      1.8422

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1975659E-03  (-0.2012450E-03)
 number of electron    1199.9999890 magnetization 
 augmentation part      -32.1653106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6000
  0.6000  0.6000

  free energy =  -0.179871911298E+04  energy without entropy=  -0.179871911298E+04


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




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0882
    SETDIJ:  cpu time      0.0143: real time      0.0144
    EDDIAG:  cpu time      0.2723: real time      0.2747
  RMM-DIIS:  cpu time      0.8193: real time      0.8268
    ORTHCH:  cpu time      0.0636: real time      0.0640
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2565: real time      1.2685

 eigenvalue-minimisations  :   971
 total energy-change (2. order) :-0.1673192E-04  (-0.2243011E-04)
 number of electron    1199.9999890 magnetization 
 augmentation part      -32.1653106 magnetization 

  free energy =  -0.179871912971E+04  energy without entropy=  -0.179871912971E+04


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




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


    CHARGE:  cpu time      0.1177: real time      0.1187
    FORLOC:  cpu time      0.0489: real time      0.0491
    FORNL :  cpu time      0.7049: real time      0.7103
    FORCOR:  cpu time      0.1218: real time      0.1224
    FORHAR:  cpu time      0.0621: real time      0.0626
    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  =     -1798.71912971 eV

  energy  without entropy=    -1798.71912971  energy(sigma->0) =    -1798.71912971
 
 d Force =-0.6578910E-01[-0.980E-01,-0.336E-01]  d Energy =-0.6600752E-01 0.218E-03
 d Force =-0.1638992E+01[-0.182E+01,-0.146E+01]  d Ewald  =-0.1639018E+01 0.263E-04


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


    POTLOK:  cpu time      0.0854: 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     6.490304    0.849301
  FORCE total and by dimension   14.710319    5.230561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.719130  see above
  kinetic energy EKIN   =         8.569174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  221.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149956 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.028
    WAVPRE:  cpu time      0.2241: real time      0.2312
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135848.69 KBytes
  max/ min on nodes  :       6997.22       4319.60

    ORTHCH:  cpu time      0.2653: real time      0.2672
     LOOP+:  cpu time      9.8643: real time      9.9660


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0659
    SETDIJ:  cpu time      0.0152: real time      0.0152
     EDDAV:  cpu time      3.3152: real time      3.3482
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0651: real time      0.0655
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.4630: real time      3.4972

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6774723E-01  (-0.1088019E-02)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.1630869 magnetization 

  free energy =  -0.179865136575E+04  energy without entropy=  -0.179865136575E+04


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




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0905
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2674: real time      0.2694
  RMM-DIIS:  cpu time      1.1229: real time      1.1309
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0600: real time      0.0604
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6118: real time      1.6279

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6875325E-03  (-0.7182683E-03)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.1625876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6191
  0.6191

  free energy =  -0.179865205328E+04  energy without entropy=  -0.179865205328E+04


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




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2499: real time      0.2523
  RMM-DIIS:  cpu time      1.1236: real time      1.1317
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5629: real time      1.5746

 eigenvalue-minimisations  :  1594
 total energy-change (2. order) :-0.1552507E-03  (-0.1573209E-03)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.1622762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7286
  0.7286  0.7286

  free energy =  -0.179865220853E+04  energy without entropy=  -0.179865220853E+04


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




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2387: real time      0.2402
  RMM-DIIS:  cpu time      0.6996: real time      0.7046
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0698: real time      1.0772

 eigenvalue-minimisations  :   958
 total energy-change (2. order) :-0.1449606E-04  (-0.2210968E-04)
 number of electron    1199.9999892 magnetization 
 augmentation part      -32.1622762 magnetization 

  free energy =  -0.179865222303E+04  energy without entropy=  -0.179865222303E+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      0.6986: real time      0.7023
    FORCOR:  cpu time      0.0995: real time      0.0999
    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  =     -1798.65222303 eV

  energy  without entropy=    -1798.65222303  energy(sigma->0) =    -1798.65222303
 
 d Force =-0.6677001E-01[-0.974E-01,-0.361E-01]  d Energy =-0.6690668E-01 0.137E-03
 d Force =-0.1458772E+01[-0.163E+01,-0.128E+01]  d Ewald  =-0.1458764E+01-0.790E-05


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


    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     6.357589    0.850197
  FORCE total and by dimension   14.725851    5.186786
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0008

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.652223  see above
  kinetic energy EKIN   =         8.502638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149585 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.021
    WAVPRE:  cpu time      0.1913: real time      0.2257
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135843.55 KBytes
  max/ min on nodes  :       6996.01       4320.29

    ORTHCH:  cpu time      0.2252: real time      0.2264
     LOOP+:  cpu time      9.1672: real time      9.2845


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7785: real time      2.7987
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9036: real time      2.9246

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6414082E-01  (-0.7425859E-03)
 number of electron    1199.9999893 magnetization 
 augmentation part      -32.1594187 magnetization 

  free energy =  -0.179858806772E+04  energy without entropy=  -0.179858806772E+04


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




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.0243: real time      1.0314
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4379: real time      1.4486

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6551229E-03  (-0.6878062E-03)
 number of electron    1199.9999893 magnetization 
 augmentation part      -32.1593179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737

  free energy =  -0.179858872284E+04  energy without entropy=  -0.179858872284E+04


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




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.1434: real time      1.1520
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5544: real time      1.5656

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) :-0.1894570E-03  (-0.1936746E-03)
 number of electron    1199.9999893 magnetization 
 augmentation part      -32.1590369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534  0.6534

  free energy =  -0.179858891230E+04  energy without entropy=  -0.179858891230E+04


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




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.6945: real time      0.6993
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.0528: real time      1.0601

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.1502055E-04  (-0.2118356E-04)
 number of electron    1199.9999893 magnetization 
 augmentation part      -32.1590369 magnetization 

  free energy =  -0.179858892732E+04  energy without entropy=  -0.179858892732E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5843
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1798.58892732 eV

  energy  without entropy=    -1798.58892732  energy(sigma->0) =    -1798.58892732
 
 d Force =-0.6328791E-01[-0.929E-01,-0.337E-01]  d Energy =-0.6329571E-01 0.780E-05
 d Force =-0.1249320E+01[-0.142E+01,-0.108E+01]  d Ewald  =-0.1249280E+01-0.397E-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     6.211967    0.852314
  FORCE total and by dimension   14.762507    5.135950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.588927  see above
  kinetic energy EKIN   =         8.439548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  218.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149379 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.015
    WAVPRE:  cpu time      0.2075: real time      0.2144
    FEWALD:  cpu time      0.0143: real time      0.0144

 real space projection operators:
  total allocation   :     135844.23 KBytes
  max/ min on nodes  :       6997.89       4321.78

    ORTHCH:  cpu time      0.2328: real time      0.2342
     LOOP+:  cpu time      8.3211: real time      8.3880


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0278: real time      0.0279
     EDDAV:  cpu time      2.8301: real time      2.8524
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9715: real time      2.9949

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5749847E-01  (-0.1250202E-02)
 number of electron    1199.9999896 magnetization 
 augmentation part      -32.1557798 magnetization 

  free energy =  -0.179853141383E+04  energy without entropy=  -0.179853141383E+04


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




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0178: real time      1.0255
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4387

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6911410E-03  (-0.7174918E-03)
 number of electron    1199.9999896 magnetization 
 augmentation part      -32.1555690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6692
  0.6692

  free energy =  -0.179853210497E+04  energy without entropy=  -0.179853210497E+04


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




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.1041: real time      1.1126
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5116: real time      1.5229

 eigenvalue-minimisations  :  1619
 total energy-change (2. order) :-0.1629517E-03  (-0.1644935E-03)
 number of electron    1199.9999896 magnetization 
 augmentation part      -32.1554834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6912
  0.6912  0.6912

  free energy =  -0.179853226792E+04  energy without entropy=  -0.179853226792E+04


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




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2881: real time      0.2900
  RMM-DIIS:  cpu time      0.7078: real time      0.7131
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1240: real time      1.1321

 eigenvalue-minimisations  :   977
 total energy-change (2. order) :-0.1680455E-04  (-0.2275258E-04)
 number of electron    1199.9999896 magnetization 
 augmentation part      -32.1554834 magnetization 

  free energy =  -0.179853228473E+04  energy without entropy=  -0.179853228473E+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      0.5860: real time      0.5895
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0498: 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  =     -1798.53228473 eV

  energy  without entropy=    -1798.53228473  energy(sigma->0) =    -1798.53228473
 
 d Force =-0.5667275E-01[-0.858E-01,-0.276E-01]  d Energy =-0.5664259E-01-0.302E-04
 d Force =-0.1017125E+01[-0.119E+01,-0.844E+00]  d Ewald  =-0.1017076E+01-0.493E-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     6.059571    0.855290
  FORCE total and by dimension   14.814058    5.084274
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.532285  see above
  kinetic energy EKIN   =         8.383038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  216.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149247 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.011
    WAVPRE:  cpu time      0.1853: real time      0.2249
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135838.65 KBytes
  max/ min on nodes  :       6996.75       4322.09

    ORTHCH:  cpu time      0.2720: real time      0.2735
     LOOP+:  cpu time      8.4235: real time      8.5264


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.9931: real time      3.0281
       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      3.1172: real time      3.1531

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.4866159E-01  (-0.8785934E-03)
 number of electron    1199.9999901 magnetization 
 augmentation part      -32.1519750 magnetization 

  free energy =  -0.179848360633E+04  energy without entropy=  -0.179848360633E+04


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




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.5727: real time      1.5862
    ORTHCH:  cpu time      0.0763: real time      0.0770
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0495: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0042: real time      2.0211

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6571359E-03  (-0.6884980E-03)
 number of electron    1199.9999901 magnetization 
 augmentation part      -32.1519824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.179848426347E+04  energy without entropy=  -0.179848426347E+04


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




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0663
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2233: real time      0.2246
  RMM-DIIS:  cpu time      1.1339: real time      1.1423
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5428: real time      1.5543

 eigenvalue-minimisations  :  1639
 total energy-change (2. order) :-0.1628899E-03  (-0.1668103E-03)
 number of electron    1199.9999901 magnetization 
 augmentation part      -32.1517783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618  0.6618

  free energy =  -0.179848442636E+04  energy without entropy=  -0.179848442636E+04


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




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.6902: real time      0.6953
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0499: real time      1.0573

 eigenvalue-minimisations  :   957
 total energy-change (2. order) :-0.1331561E-04  (-0.2010937E-04)
 number of electron    1199.9999901 magnetization 
 augmentation part      -32.1517783 magnetization 

  free energy =  -0.179848443968E+04  energy without entropy=  -0.179848443968E+04


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




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


    CHARGE:  cpu time      0.0635: real time      0.0642
    FORLOC:  cpu time      0.0484: real time      0.0485
    FORNL :  cpu time      0.7066: real time      0.7110
    FORCOR:  cpu time      0.1176: real time      0.1180
    FORHAR:  cpu time      0.0601: real time      0.0603
    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  =     -1798.48443968 eV

  energy  without entropy=    -1798.48443968  energy(sigma->0) =    -1798.48443968
 
 d Force =-0.4782724E-01[-0.765E-01,-0.192E-01]  d Energy =-0.4784505E-01 0.178E-04
 d Force =-0.7686162E+00[-0.942E+00,-0.595E+00]  d Ewald  =-0.7685749E+00-0.412E-04


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


    POTLOK:  cpu time      0.0849: real time      0.0858


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.903251    0.859135
  FORCE total and by dimension   14.880648    5.030035
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.484440  see above
  kinetic energy EKIN   =         8.335346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149094 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   222.102
 mean temperature <T/S>/<1/S>  :   222.102

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
    WAVPRE:  cpu time      0.2238: real time      0.2361
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135844.71 KBytes
  max/ min on nodes  :       6998.23       4323.45

    ORTHCH:  cpu time      0.2544: real time      0.2561
     LOOP+:  cpu time      9.3065: real time      9.4024


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0635
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      3.0240: real time      3.0465
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1557: real time      3.1792

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3808879E-01  (-0.9726501E-03)
 number of electron    1199.9999910 magnetization 
 augmentation part      -32.1482894 magnetization 

  free energy =  -0.179844633757E+04  energy without entropy=  -0.179844633757E+04


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




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1104: real time      0.1109
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2877: real time      0.2898
  RMM-DIIS:  cpu time      1.0499: real time      1.0570
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5731: real time      1.5836

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7989179E-03  (-0.8304263E-03)
 number of electron    1199.9999910 magnetization 
 augmentation part      -32.1480012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5585
  0.5585

  free energy =  -0.179844713649E+04  energy without entropy=  -0.179844713649E+04


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




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2324: real time      0.2338
  RMM-DIIS:  cpu time      1.1677: real time      1.1758
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5986: real time      1.6094

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) :-0.2199116E-03  (-0.2225911E-03)
 number of electron    1199.9999910 magnetization 
 augmentation part      -32.1478375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6697
  0.6697  0.6697

  free energy =  -0.179844735640E+04  energy without entropy=  -0.179844735640E+04


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




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.7104: real time      0.7153
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0684: real time      1.0756

 eigenvalue-minimisations  :   986
 total energy-change (2. order) :-0.1461006E-04  (-0.2444007E-04)
 number of electron    1199.9999910 magnetization 
 augmentation part      -32.1478375 magnetization 

  free energy =  -0.179844737101E+04  energy without entropy=  -0.179844737101E+04


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




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


    CHARGE:  cpu time      0.0521: real time      0.0523
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5873: real time      0.5905
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1798.44737101 eV

  energy  without entropy=    -1798.44737101  energy(sigma->0) =    -1798.44737101
 
 d Force =-0.3714842E-01[-0.655E-01,-0.878E-02]  d Energy =-0.3706866E-01-0.798E-04
 d Force =-0.5098067E+00[-0.685E+00,-0.335E+00]  d Ewald  =-0.5097693E+00-0.374E-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     5.745449    0.864005
  FORCE total and by dimension   14.965012    4.974339
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.447371  see above
  kinetic energy EKIN   =         8.298315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149056 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.1871: real time      0.2280
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135847.95 KBytes
  max/ min on nodes  :       6999.07       4323.38

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.7395: real time      8.8419


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7742: real time      2.7934
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0956: real time      0.0960
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9429: real time      2.9630

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2585916E-01  (-0.1408273E-02)
 number of electron    1199.9999921 magnetization 
 augmentation part      -32.1438884 magnetization 

  free energy =  -0.179842149725E+04  energy without entropy=  -0.179842149724E+04


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




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0642
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2445: real time      0.2462
  RMM-DIIS:  cpu time      1.0186: real time      1.0261
    ORTHCH:  cpu time      0.0649: real time      0.0652
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4568: real time      1.4680

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8244134E-03  (-0.8620757E-03)
 number of electron    1199.9999921 magnetization 
 augmentation part      -32.1441915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6042
  0.6042

  free energy =  -0.179842232166E+04  energy without entropy=  -0.179842232166E+04


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




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.1656: real time      1.1743
    ORTHCH:  cpu time      0.0553: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5729: real time      1.5849

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2045252E-03  (-0.2084441E-03)
 number of electron    1199.9999921 magnetization 
 augmentation part      -32.1440161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7014
  0.7014  0.7014

  free energy =  -0.179842252618E+04  energy without entropy=  -0.179842252618E+04


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




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.7136: real time      0.7185
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.0722: real time      1.0793

 eigenvalue-minimisations  :   987
 total energy-change (2. order) :-0.1721388E-04  (-0.2626980E-04)
 number of electron    1199.9999921 magnetization 
 augmentation part      -32.1440161 magnetization 

  free energy =  -0.179842254340E+04  energy without entropy=  -0.179842254340E+04


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




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


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.5879: real time      0.5912
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1798.42254340 eV

  energy  without entropy=    -1798.42254340  energy(sigma->0) =    -1798.42254340
 
 d Force =-0.2492783E-01[-0.530E-01, 0.313E-02]  d Energy =-0.2482761E-01-0.100E-03
 d Force =-0.2459149E+00[-0.423E+00,-0.690E-01]  d Ewald  =-0.2459027E+00-0.122E-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     5.587388    0.869158
  FORCE total and by dimension   15.054255    4.915612
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.422543  see above
  kinetic energy EKIN   =         8.273478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149065 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.1943: real time      0.2003
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135855.45 KBytes
  max/ min on nodes  :       7001.29       4322.82

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.3931: real time      8.4783


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8553: real time      2.8750
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9790: real time      2.9996

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.1241284E-01  (-0.1325270E-02)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1400298 magnetization 

  free energy =  -0.179841011334E+04  energy without entropy=  -0.179841011333E+04


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




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2932: real time      0.2968
  RMM-DIIS:  cpu time      1.0249: real time      1.0324
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5005: real time      1.5127

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7761757E-03  (-0.8077897E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1400246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  0.6238

  free energy =  -0.179841088952E+04  energy without entropy=  -0.179841088951E+04


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




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0817
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.1700: real time      1.1783
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5983: real time      1.6102

 eigenvalue-minimisations  :  1655
 total energy-change (2. order) :-0.1789497E-03  (-0.1826144E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1400583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6279
  0.6279  0.6279

  free energy =  -0.179841106847E+04  energy without entropy=  -0.179841106846E+04


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




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      0.7039: real time      0.7090
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0603: real time      1.0678

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.1475117E-04  (-0.2292843E-04)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1400583 magnetization 

  free energy =  -0.179841108322E+04  energy without entropy=  -0.179841108321E+04


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




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


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5862: real time      0.5897
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1798.41108322 eV

  energy  without entropy=    -1798.41108321  energy(sigma->0) =    -1798.41108321
 
 d Force =-0.1160412E-01[-0.396E-01, 0.164E-01]  d Energy =-0.1146018E-01-0.144E-03
 d Force = 0.1813719E-01[-0.161E+00, 0.198E+00]  d Ewald  = 0.1814487E-01-0.767E-05


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


    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     5.433421    0.874374
  FORCE total and by dimension   15.144609    4.857409
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.411083  see above
  kinetic energy EKIN   =         8.261938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149145 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.1978: real time      0.2047
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135851.89 KBytes
  max/ min on nodes  :       7002.45       4322.23

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.4926: real time      8.5621


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8368: real time      2.8573
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9630: real time      2.9844

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1511242E-02  (-0.9437157E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1356867 magnetization 

  free energy =  -0.179841257971E+04  energy without entropy=  -0.179841257964E+04


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




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0819
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.0256: real time      1.0329
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4679

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7528388E-03  (-0.7877191E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1363342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6132
  0.6132

  free energy =  -0.179841333255E+04  energy without entropy=  -0.179841333248E+04


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




--------------------------------------- Iteration    104(   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      0.2320
  RMM-DIIS:  cpu time      1.1491: real time      1.1577
    ORTHCH:  cpu time      0.0561: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5593: real time      1.5713

 eigenvalue-minimisations  :  1691
 total energy-change (2. order) :-0.1883483E-03  (-0.1935938E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1363589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6132
  0.6132  0.6132

  free energy =  -0.179841352089E+04  energy without entropy=  -0.179841352083E+04


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




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.7419: real time      0.7472
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0995: real time      1.1071

 eigenvalue-minimisations  :   964
 total energy-change (2. order) :-0.1394156E-04  (-0.2223928E-04)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1363589 magnetization 

  free energy =  -0.179841353484E+04  energy without entropy=  -0.179841353477E+04


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




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


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5841: real time      0.5879
    FORCOR:  cpu time      0.1121: real time      0.1127
    FORHAR:  cpu time      0.0602: real time      0.0608
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.41353484 eV

  energy  without entropy=    -1798.41353477  energy(sigma->0) =    -1798.41353481
 
 d Force = 0.2392339E-02[-0.255E-01, 0.303E-01]  d Energy = 0.2451619E-02-0.593E-04
 d Force = 0.2782869E+00[ 0.960E-01, 0.461E+00]  d Ewald  = 0.2782842E+00 0.270E-05


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


    POTLOK:  cpu time      0.0866: 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     5.285302    0.878497
  FORCE total and by dimension   15.216011    4.799265
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.413535  see above
  kinetic energy EKIN   =         8.264351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149184 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
    WAVPRE:  cpu time      0.2190: real time      0.2274
    FEWALD:  cpu time      0.0088: real time      0.0089

 real space projection operators:
  total allocation   :     135848.27 KBytes
  max/ min on nodes  :       7002.12       4322.37

    ORTHCH:  cpu time      0.2721: real time      0.2737
     LOOP+:  cpu time      8.5364: real time      8.6143


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0650
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time      3.0402: real time      3.0637
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0545: real time      0.0548
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1757: real time      3.2003

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1559070E-01  (-0.1092992E-02)
 number of electron    1199.9999926 magnetization 
 augmentation part      -32.1322158 magnetization 

  free energy =  -0.179842911159E+04  energy without entropy=  -0.179842911127E+04


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




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0625
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2397: real time      0.2413
  RMM-DIIS:  cpu time      1.0443: real time      1.0518
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4703: real time      1.4816

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8134972E-03  (-0.8763314E-03)
 number of electron    1199.9999926 magnetization 
 augmentation part      -32.1323998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309

  free energy =  -0.179842992509E+04  energy without entropy=  -0.179842992475E+04


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




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2408: real time      0.2423
  RMM-DIIS:  cpu time      1.1662: real time      1.1750
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5888: real time      1.6001

 eigenvalue-minimisations  :  1699
 total energy-change (2. order) :-0.2027789E-03  (-0.2078507E-03)
 number of electron    1199.9999926 magnetization 
 augmentation part      -32.1325846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  0.6870  0.6870

  free energy =  -0.179843012787E+04  energy without entropy=  -0.179843012753E+04


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




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.7044: real time      0.7095
    ORTHCH:  cpu time      0.0830: real time      0.0836
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.0918: real time      1.0994

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.9492869E-05  (-0.2487275E-04)
 number of electron    1199.9999926 magnetization 
 augmentation part      -32.1325846 magnetization 

  free energy =  -0.179843013736E+04  energy without entropy=  -0.179843013703E+04


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




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


    CHARGE:  cpu time      0.0537: real time      0.0540
    FORLOC:  cpu time      0.0505: real time      0.0506
    FORNL :  cpu time      0.5857: real time      0.5890
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1798.43013736 eV

  energy  without entropy=    -1798.43013703  energy(sigma->0) =    -1798.43013720
 
 d Force = 0.1651238E-01[-0.115E-01, 0.445E-01]  d Energy = 0.1660253E-01-0.901E-04
 d Force = 0.5306925E+00[ 0.345E+00, 0.716E+00]  d Ewald  = 0.5306856E+00 0.688E-05


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


    POTLOK:  cpu time      0.0777: 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     5.147954    0.881183
  FORCE total and by dimension   15.262546    4.744121
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.430137  see above
  kinetic energy EKIN   =         8.280835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149303 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.1946: real time      0.2057
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135849.49 KBytes
  max/ min on nodes  :       7003.09       4323.56

    ORTHCH:  cpu time      0.2327: real time      0.2340
     LOOP+:  cpu time      8.7016: real time      8.7786


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8448: real time      2.8654
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9692: real time      2.9907

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2901275E-01  (-0.1295794E-02)
 number of electron    1199.9999924 magnetization 
 augmentation part      -32.1280699 magnetization 

  free energy =  -0.179845914062E+04  energy without entropy=  -0.179845913925E+04


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




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0205: real time      1.0276
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4390

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9015150E-03  (-0.9587252E-03)
 number of electron    1199.9999924 magnetization 
 augmentation part      -32.1289264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6630
  0.6630

  free energy =  -0.179846004214E+04  energy without entropy=  -0.179846004077E+04


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




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2327
  RMM-DIIS:  cpu time      1.1663: real time      1.1746
    ORTHCH:  cpu time      0.0557: real time      0.0560
       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      1.5756: real time      1.5892

 eigenvalue-minimisations  :  1667
 total energy-change (2. order) :-0.1882720E-03  (-0.1940058E-03)
 number of electron    1199.9999924 magnetization 
 augmentation part      -32.1289947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  0.7078  0.7078

  free energy =  -0.179846023041E+04  energy without entropy=  -0.179846022904E+04


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




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.7169: real time      0.7220
    ORTHCH:  cpu time      0.0570: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0740: real time      1.0816

 eigenvalue-minimisations  :   989
 total energy-change (2. order) :-0.1565882E-04  (-0.2659464E-04)
 number of electron    1199.9999924 magnetization 
 augmentation part      -32.1289947 magnetization 

  free energy =  -0.179846024607E+04  energy without entropy=  -0.179846024470E+04


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




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


    CHARGE:  cpu time      0.0587: real time      0.0594
    FORLOC:  cpu time      0.0442: real time      0.0443
    FORNL :  cpu time      0.6221: real time      0.6258
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0498: 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  =     -1798.46024607 eV

  energy  without entropy=    -1798.46024470  energy(sigma->0) =    -1798.46024539
 
 d Force = 0.3004381E-01[ 0.179E-02, 0.583E-01]  d Energy = 0.3010870E-01-0.649E-04
 d Force = 0.7725374E+00[ 0.584E+00, 0.961E+00]  d Ewald  = 0.7725453E+00-0.786E-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     5.020408    0.881876
  FORCE total and by dimension   15.274542    4.689790
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.460246  see above
  kinetic energy EKIN   =         8.310794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149452 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.1945: real time      0.2012
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135848.20 KBytes
  max/ min on nodes  :       7002.83       4324.13

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.4448: real time      8.5514


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7953: real time      2.8144
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9195: real time      2.9397

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4078595E-01  (-0.1381162E-02)
 number of electron    1199.9999923 magnetization 
 augmentation part      -32.1249704 magnetization 

  free energy =  -0.179850101636E+04  energy without entropy=  -0.179850101178E+04


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




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.0219: real time      1.0289
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4358: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9956469E-03  (-0.1053520E-02)
 number of electron    1199.9999923 magnetization 
 augmentation part      -32.1252637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6219
  0.6219

  free energy =  -0.179850201200E+04  energy without entropy=  -0.179850200735E+04


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




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.1454: real time      1.1533
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5548: real time      1.5661

 eigenvalue-minimisations  :  1682
 total energy-change (2. order) :-0.2075472E-03  (-0.2118410E-03)
 number of electron    1199.9999923 magnetization 
 augmentation part      -32.1255558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213  0.6213

  free energy =  -0.179850221955E+04  energy without entropy=  -0.179850221493E+04


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




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.7179: real time      0.7229
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.0758: real time      1.0831

 eigenvalue-minimisations  :  1006
 total energy-change (2. order) :-0.1407459E-04  (-0.2751960E-04)
 number of electron    1199.9999923 magnetization 
 augmentation part      -32.1255558 magnetization 

  free energy =  -0.179850223363E+04  energy without entropy=  -0.179850222904E+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      0.5851: real time      0.5886
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1798.50223363 eV

  energy  without entropy=    -1798.50222904  energy(sigma->0) =    -1798.50223133
 
 d Force = 0.4189637E-01[ 0.129E-01, 0.709E-01]  d Energy = 0.4198756E-01-0.912E-04
 d Force = 0.1001747E+01[ 0.810E+00, 0.119E+01]  d Ewald  = 0.1001771E+01-0.238E-04


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


    POTLOK:  cpu time      0.0756: 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     4.904726    0.880659
  FORCE total and by dimension   15.253467    4.637437
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.502234  see above
  kinetic energy EKIN   =         8.352561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  216.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149673 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.011
    WAVPRE:  cpu time      0.1932: real time      0.1997
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135848.12 KBytes
  max/ min on nodes  :       7004.31       4326.16

    ORTHCH:  cpu time      0.2241: real time      0.2257
     LOOP+:  cpu time      8.3308: real time      8.3974


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8360: real time      2.8553
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9615: real time      2.9817

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4987896E-01  (-0.1612176E-02)
 number of electron    1199.9999923 magnetization 
 augmentation part      -32.1212242 magnetization 

  free energy =  -0.179855209851E+04  energy without entropy=  -0.179855208623E+04


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




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0838
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2697: real time      0.2715
  RMM-DIIS:  cpu time      1.0523: real time      1.0598
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0676: real time      0.0679
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5435: real time      1.5541

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1229840E-02  (-0.1303267E-02)
 number of electron    1199.9999923 magnetization 
 augmentation part      -32.1222294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6212
  0.6212

  free energy =  -0.179855332835E+04  energy without entropy=  -0.179855331645E+04


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




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2343: real time      0.2383
  RMM-DIIS:  cpu time      1.3211: real time      1.3313
    ORTHCH:  cpu time      0.0611: real time      0.0615
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0624: real time      0.0629
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7514: real time      1.7672

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3092047E-03  (-0.3171995E-03)
 number of electron    1199.9999923 magnetization 
 augmentation part      -32.1224193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  0.7038  0.7038

  free energy =  -0.179855363756E+04  energy without entropy=  -0.179855362564E+04


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




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2570: real time      0.2588
  RMM-DIIS:  cpu time      0.8246: real time      0.8306
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2167: real time      1.2255

 eigenvalue-minimisations  :  1065
 total energy-change (2. order) :-0.1749191E-04  (-0.3578540E-04)
 number of electron    1199.9999923 magnetization 
 augmentation part      -32.1224193 magnetization 

  free energy =  -0.179855365505E+04  energy without entropy=  -0.179855364311E+04


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




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


    CHARGE:  cpu time      0.0580: real time      0.0583
    FORLOC:  cpu time      0.0423: real time      0.0425
    FORNL :  cpu time      0.6238: real time      0.6276
    FORCOR:  cpu time      0.1058: real time      0.1063
    FORHAR:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.55365505 eV

  energy  without entropy=    -1798.55364311  energy(sigma->0) =    -1798.55364908
 
 d Force = 0.5129393E-01[ 0.216E-01, 0.810E-01]  d Energy = 0.5142142E-01-0.127E-03
 d Force = 0.1217376E+01[ 0.102E+01, 0.141E+01]  d Ewald  = 0.1217416E+01-0.399E-04


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


    POTLOK:  cpu time      0.0790: 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     4.797927    0.877684
  FORCE total and by dimension   15.201934    4.584241
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.553655  see above
  kinetic energy EKIN   =         8.403696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  217.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149959 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.2005: real time      0.2076
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135852.75 KBytes
  max/ min on nodes  :       7004.90       4326.76

    ORTHCH:  cpu time      0.2324: real time      0.2338
     LOOP+:  cpu time      8.8988: real time      8.9726


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      2.8749: real time      2.8951
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0022: real time      3.0233

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5627645E-01  (-0.2064010E-02)
 number of electron    1199.9999925 magnetization 
 augmentation part      -32.1187728 magnetization 

  free energy =  -0.179860991401E+04  energy without entropy=  -0.179860988895E+04


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




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0215: real time      1.0291
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4311: real time      1.4424

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1383515E-02  (-0.1475336E-02)
 number of electron    1199.9999925 magnetization 
 augmentation part      -32.1191872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213

  free energy =  -0.179861129752E+04  energy without entropy=  -0.179861127219E+04


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




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2215: real time      1.2305
    ORTHCH:  cpu time      0.0568: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6295: real time      1.6411

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.3264656E-03  (-0.3310047E-03)
 number of electron    1199.9999925 magnetization 
 augmentation part      -32.1195243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7106
  0.7106  0.7106

  free energy =  -0.179861162399E+04  energy without entropy=  -0.179861159870E+04


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




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.7776: real time      0.7834
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1350: real time      1.1432

 eigenvalue-minimisations  :  1098
 total energy-change (2. order) :-0.1846659E-04  (-0.4302283E-04)
 number of electron    1199.9999925 magnetization 
 augmentation part      -32.1195243 magnetization 

  free energy =  -0.179861164245E+04  energy without entropy=  -0.179861161732E+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      0.5869: real time      0.5905
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1798.61164245 eV

  energy  without entropy=    -1798.61161732  energy(sigma->0) =    -1798.61162989
 
 d Force = 0.5787023E-01[ 0.273E-01, 0.885E-01]  d Energy = 0.5798740E-01-0.117E-03
 d Force = 0.1419287E+01[ 0.122E+01, 0.162E+01]  d Ewald  = 0.1419349E+01-0.620E-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     4.700591    0.873864
  FORCE total and by dimension   15.135767    4.530182
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.611642  see above
  kinetic energy EKIN   =         8.461410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  218.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150233 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.1933: real time      0.2011
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135856.77 KBytes
  max/ min on nodes  :       7005.10       4326.52

    ORTHCH:  cpu time      0.2275: real time      0.2294
     LOOP+:  cpu time      8.5490: real time      8.6208


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0587
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9417: real time      2.9619
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0678: real time      3.0889

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.5990810E-01  (-0.1809196E-02)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1155907 magnetization 

  free energy =  -0.179867153209E+04  energy without entropy=  -0.179867148972E+04


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




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      1.0136: real time      1.0238
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4243: real time      1.4372

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1313307E-02  (-0.1382815E-02)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1166263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  0.6353

  free energy =  -0.179867284539E+04  energy without entropy=  -0.179867280406E+04


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




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0876
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2260: real time      0.2278
  RMM-DIIS:  cpu time      1.2607: real time      1.2700
    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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6935: real time      1.7069

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.2932081E-03  (-0.3033580E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1168420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839  0.6839

  free energy =  -0.179867313860E+04  energy without entropy=  -0.179867309698E+04


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




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2333: real time      0.2347
  RMM-DIIS:  cpu time      0.7540: real time      0.7592
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1151: real time      1.1227

 eigenvalue-minimisations  :  1045
 total energy-change (2. order) :-0.1618885E-04  (-0.3403759E-04)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1168420 magnetization 

  free energy =  -0.179867315479E+04  energy without entropy=  -0.179867311297E+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      0.5841: real time      0.5875
    FORCOR:  cpu time      0.1009: real time      0.1014
    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  =     -1798.67315479 eV

  energy  without entropy=    -1798.67311297  energy(sigma->0) =    -1798.67313388
 
 d Force = 0.6141122E-01[ 0.300E-01, 0.929E-01]  d Energy = 0.6151234E-01-0.101E-03
 d Force = 0.1609161E+01[ 0.141E+01, 0.181E+01]  d Ewald  = 0.1609238E+01-0.765E-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     4.608002    0.869580
  FORCE total and by dimension   15.061564    4.471896
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.673155  see above
  kinetic energy EKIN   =         8.522685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150470 eV

  maximum distance moved by ions :      0.27E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   215.866
 mean temperature <T/S>/<1/S>  :   215.866

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.015
    WAVPRE:  cpu time      0.1951: real time      0.2143
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135862.16 KBytes
  max/ min on nodes  :       7005.85       4326.28

    ORTHCH:  cpu time      0.2220: real time      0.2235
     LOOP+:  cpu time      8.6469: real time      8.7308


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7416: real time      2.7614
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8659: real time      2.8868

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6052245E-01  (-0.2339075E-02)
 number of electron    1199.9999935 magnetization 
 augmentation part      -32.1137838 magnetization 

  free energy =  -0.179873366105E+04  energy without entropy=  -0.179873360434E+04


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




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0860
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0184: real time      1.0257
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4524: real time      1.4655

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1631046E-02  (-0.1706802E-02)
 number of electron    1199.9999935 magnetization 
 augmentation part      -32.1139471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107

  free energy =  -0.179873529209E+04  energy without entropy=  -0.179873523531E+04


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




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.2166: real time      1.2252
    ORTHCH:  cpu time      0.0761: real time      0.0765
       DOS:  cpu time      0.0028: real time      0.0029
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6497: real time      1.6611

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.3166037E-03  (-0.3221083E-03)
 number of electron    1199.9999935 magnetization 
 augmentation part      -32.1142403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6332
  0.6332  0.6332

  free energy =  -0.179873560870E+04  energy without entropy=  -0.179873555156E+04


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




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8115: real time      0.8170
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1686: real time      1.1765

 eigenvalue-minimisations  :  1121
 total energy-change (2. order) :-0.2766295E-04  (-0.4526239E-04)
 number of electron    1199.9999935 magnetization 
 augmentation part      -32.1142403 magnetization 

  free energy =  -0.179873563636E+04  energy without entropy=  -0.179873557923E+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      0.6099: real time      0.6132
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0503: 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  =     -1798.73563636 eV

  energy  without entropy=    -1798.73557923  energy(sigma->0) =    -1798.73560780
 
 d Force = 0.6231087E-01[ 0.302E-01, 0.945E-01]  d Energy = 0.6248157E-01-0.171E-03
 d Force = 0.1789193E+01[ 0.159E+01, 0.199E+01]  d Ewald  = 0.1789291E+01-0.982E-04


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


    POTLOK:  cpu time      0.0950: real time      0.1165


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.848789    0.865860
  FORCE total and by dimension   14.997137    4.408293
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.735636  see above
  kinetic energy EKIN   =         8.584907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  222.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150729 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.018
    WAVPRE:  cpu time      0.1870: real time      0.2276
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135852.95 KBytes
  max/ min on nodes  :       7007.94       4326.10

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.5220: real time      8.6501


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7145: real time      2.7336
       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      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8380: real time      2.8580

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5954550E-01  (-0.2015541E-02)
 number of electron    1199.9999937 magnetization 
 augmentation part      -32.1105106 magnetization 

  free energy =  -0.179879515420E+04  energy without entropy=  -0.179879509067E+04


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




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.0173: real time      1.0249
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4338: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1517438E-02  (-0.1611240E-02)
 number of electron    1199.9999937 magnetization 
 augmentation part      -32.1117572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6271
  0.6271

  free energy =  -0.179879667163E+04  energy without entropy=  -0.179879660963E+04


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




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2369: real time      0.2386
  RMM-DIIS:  cpu time      1.1774: real time      1.1865
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.5955: real time      1.6074

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.2970673E-03  (-0.3091900E-03)
 number of electron    1199.9999937 magnetization 
 augmentation part      -32.1120931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7519
  0.7519  0.7519

  free energy =  -0.179879696870E+04  energy without entropy=  -0.179879690600E+04


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




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      0.8352: real time      0.8411
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1982: real time      1.2065

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.1851975E-04  (-0.4166443E-04)
 number of electron    1199.9999937 magnetization 
 augmentation part      -32.1120931 magnetization 

  free energy =  -0.179879698722E+04  energy without entropy=  -0.179879692397E+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      0.5824: real time      0.5865
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1798.79698722 eV

  energy  without entropy=    -1798.79692397  energy(sigma->0) =    -1798.79695559
 
 d Force = 0.6120376E-01[ 0.284E-01, 0.940E-01]  d Energy = 0.6135086E-01-0.147E-03
 d Force = 0.1962017E+01[ 0.176E+01, 0.216E+01]  d Ewald  = 0.1962131E+01-0.114E-03


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


    POTLOK:  cpu time      0.0863: 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     5.057849    0.862788
  FORCE total and by dimension   14.943918    4.339527
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.796987  see above
  kinetic energy EKIN   =         8.646073
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150914 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.019
    WAVPRE:  cpu time      0.1930: real time      0.2002
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135862.22 KBytes
  max/ min on nodes  :       7008.48       4324.98

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.4185: real time      8.5069


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time      3.2522: real time      3.2779
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0666: real time      0.0671
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      3.3971: real time      3.4238

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.5705518E-01  (-0.1958819E-02)
 number of electron    1199.9999936 magnetization 
 augmentation part      -32.1093028 magnetization 

  free energy =  -0.179885402388E+04  energy without entropy=  -0.179885396652E+04


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




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0691
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.4037: real time      0.4065
  RMM-DIIS:  cpu time      1.0653: real time      1.0726
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0541: real time      0.0543
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6652: real time      1.6766

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1595951E-02  (-0.1691384E-02)
 number of electron    1199.9999936 magnetization 
 augmentation part      -32.1097379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6004
  0.6004

  free energy =  -0.179885561983E+04  energy without entropy=  -0.179885556273E+04


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




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2367: real time      0.2382
  RMM-DIIS:  cpu time      1.1724: real time      1.1809
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5927: real time      1.6039

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.2747360E-03  (-0.2871305E-03)
 number of electron    1199.9999936 magnetization 
 augmentation part      -32.1099866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029  0.7029

  free energy =  -0.179885589457E+04  energy without entropy=  -0.179885583697E+04


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




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0699
    SETDIJ:  cpu time      0.0147: real time      0.0148
    EDDIAG:  cpu time      0.2947: real time      0.2966
  RMM-DIIS:  cpu time      0.7708: real time      0.7761
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2069: real time      1.2149

 eigenvalue-minimisations  :  1066
 total energy-change (2. order) :-0.1440029E-04  (-0.3947798E-04)
 number of electron    1199.9999936 magnetization 
 augmentation part      -32.1099866 magnetization 

  free energy =  -0.179885590897E+04  energy without entropy=  -0.179885585049E+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      0.5869: real time      0.5902
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1798.85590897 eV

  energy  without entropy=    -1798.85585049  energy(sigma->0) =    -1798.85587973
 
 d Force = 0.5874022E-01[ 0.255E-01, 0.919E-01]  d Energy = 0.5892175E-01-0.182E-03
 d Force = 0.2129768E+01[ 0.193E+01, 0.233E+01]  d Ewald  = 0.2129903E+01-0.135E-03


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


    POTLOK:  cpu time      0.0773: real time      0.1111


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.213402    0.860470
  FORCE total and by dimension   14.903781    4.260451
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.855909  see above
  kinetic energy EKIN   =         8.704825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  225.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151083 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.019
    WAVPRE:  cpu time      0.1859: real time      0.2228
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135867.57 KBytes
  max/ min on nodes  :       7008.08       4325.48

    ORTHCH:  cpu time      0.2570: real time      0.2584
     LOOP+:  cpu time      9.2381: real time      9.3768


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7977: real time      2.8172
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9246: real time      2.9451

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5398193E-01  (-0.1932178E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1067135 magnetization 

  free energy =  -0.179890987650E+04  energy without entropy=  -0.179890983160E+04


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




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.0212: real time      1.0281
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4336: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1688037E-02  (-0.1756093E-02)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1078644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.6286

  free energy =  -0.179891156454E+04  energy without entropy=  -0.179891152086E+04


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




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.1768: real time      1.1848
    ORTHCH:  cpu time      0.0569: real time      0.0571
       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      1.5905: real time      1.6023

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.3088127E-03  (-0.3228559E-03)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1082141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7520
  0.7520  0.7520

  free energy =  -0.179891187335E+04  energy without entropy=  -0.179891182910E+04


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




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      0.7710: real time      0.7773
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1294: real time      1.1380

 eigenvalue-minimisations  :  1076
 total energy-change (2. order) :-0.2150756E-04  (-0.4162129E-04)
 number of electron    1199.9999934 magnetization 
 augmentation part      -32.1082141 magnetization 

  free energy =  -0.179891189486E+04  energy without entropy=  -0.179891184994E+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      0.5812: real time      0.5844
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1798.91189486 eV

  energy  without entropy=    -1798.91184994  energy(sigma->0) =    -1798.91187240
 
 d Force = 0.5585345E-01[ 0.226E-01, 0.891E-01]  d Energy = 0.5598589E-01-0.132E-03
 d Force = 0.2293633E+01[ 0.210E+01, 0.249E+01]  d Ewald  = 0.2293789E+01-0.156E-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     5.298755    0.857830
  FORCE total and by dimension   14.858058    4.170667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.911895  see above
  kinetic energy EKIN   =         8.760715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151180 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.018
    WAVPRE:  cpu time      0.1930: real time      0.2008
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135868.40 KBytes
  max/ min on nodes  :       7010.27       4324.77

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.4215: real time      8.4898


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.8957: real time      2.9163
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0203: real time      3.0417

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.5069414E-01  (-0.2277434E-02)
 number of electron    1199.9999938 magnetization 
 augmentation part      -32.1057926 magnetization 

  free energy =  -0.179896256749E+04  energy without entropy=  -0.179896253919E+04


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




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0901
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      1.0249: real time      1.0321
    ORTHCH:  cpu time      0.0552: real time      0.0554
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4718: real time      1.4818

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1911681E-02  (-0.1987625E-02)
 number of electron    1199.9999938 magnetization 
 augmentation part      -32.1062914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  0.6092

  free energy =  -0.179896447917E+04  energy without entropy=  -0.179896445121E+04


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




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0804
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.7292: real time      0.7326
  RMM-DIIS:  cpu time      1.8419: real time      1.8518
    ORTHCH:  cpu time      0.0598: real time      0.0602
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0597: real time      0.0613
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7875: real time      2.8034

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.3079537E-03  (-0.3191871E-03)
 number of electron    1199.9999938 magnetization 
 augmentation part      -32.1064844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863  0.6863

  free energy =  -0.179896478713E+04  energy without entropy=  -0.179896475878E+04


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




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2520: real time      0.2536
  RMM-DIIS:  cpu time      0.8354: real time      0.8433
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2214: real time      1.2319

 eigenvalue-minimisations  :  1121
 total energy-change (2. order) :-0.2649295E-04  (-0.4714310E-04)
 number of electron    1199.9999938 magnetization 
 augmentation part      -32.1064844 magnetization 

  free energy =  -0.179896481362E+04  energy without entropy=  -0.179896478495E+04


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




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


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0416: real time      0.0417
    FORNL :  cpu time      0.6239: real time      0.6270
    FORCOR:  cpu time      0.1045: real time      0.1049
    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  =     -1798.96481362 eV

  energy  without entropy=    -1798.96478495  energy(sigma->0) =    -1798.96479929
 
 d Force = 0.5280410E-01[ 0.192E-01, 0.864E-01]  d Energy = 0.5291876E-01-0.115E-03
 d Force = 0.2453208E+01[ 0.226E+01, 0.265E+01]  d Ewald  = 0.2453391E+01-0.183E-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     5.296955    0.855051
  FORCE total and by dimension   14.809916    4.063795
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.964814  see above
  kinetic energy EKIN   =         8.813567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151246 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.016
    WAVPRE:  cpu time      0.1898: real time      0.2277
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135873.26 KBytes
  max/ min on nodes  :       7010.87       4323.71

    ORTHCH:  cpu time      0.2347: real time      0.2360
     LOOP+:  cpu time      9.9116: real time     10.0174


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.0035: real time      3.0241
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1302: real time      3.1516

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4710222E-01  (-0.1660757E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1035480 magnetization 

  free energy =  -0.179901188934E+04  energy without entropy=  -0.179901187435E+04


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




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0242: real time      1.0312
    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      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4370: real time      1.4479

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1976010E-02  (-0.2023219E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1045297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5804
  0.5804

  free energy =  -0.179901386535E+04  energy without entropy=  -0.179901385071E+04


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




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.1907: real time      1.1991
    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      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6024: real time      1.6134

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.3706698E-03  (-0.3825344E-03)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1048301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6757
  0.6757  0.6757

  free energy =  -0.179901423602E+04  energy without entropy=  -0.179901422113E+04


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




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.7967: real time      0.8023
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.1544: real time      1.1622

 eigenvalue-minimisations  :  1094
 total energy-change (2. order) :-0.3083950E-04  (-0.4836020E-04)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1048301 magnetization 

  free energy =  -0.179901426686E+04  energy without entropy=  -0.179901425176E+04


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




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


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5829: real time      0.5862
    FORCOR:  cpu time      0.1016: real time      0.1019
    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  =     -1799.01426686 eV

  energy  without entropy=    -1799.01425176  energy(sigma->0) =    -1799.01425931
 
 d Force = 0.4938212E-01[ 0.153E-01, 0.834E-01]  d Energy = 0.4945324E-01-0.711E-04
 d Force = 0.2606669E+01[ 0.241E+01, 0.280E+01]  d Ewald  = 0.2606884E+01-0.215E-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     5.193066    0.851421
  FORCE total and by dimension   14.747046    3.942576
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.014267  see above
  kinetic energy EKIN   =         8.862986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151281 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.013
    WAVPRE:  cpu time      0.1943: real time      0.2010
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135871.08 KBytes
  max/ min on nodes  :       7011.68       4321.13

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.6730: real time      8.7413


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.0104: real time      3.0315
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1364: real time      3.1583

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.4324600E-01  (-0.1992994E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1024282 magnetization 

  free energy =  -0.179905748202E+04  energy without entropy=  -0.179905747555E+04


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




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0889
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2280: real time      0.2293
  RMM-DIIS:  cpu time      1.0204: real time      1.0272
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4584: real time      1.4685

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1992388E-02  (-0.2070956E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1032212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5308
  0.5308

  free energy =  -0.179905947441E+04  energy without entropy=  -0.179905946806E+04


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




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.1647: real time      1.1728
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5776: real time      1.5882

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.3049380E-03  (-0.3192321E-03)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1034292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540  0.6540

  free energy =  -0.179905977935E+04  energy without entropy=  -0.179905977293E+04


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




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.7844: real time      0.7901
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1425: real time      1.1503

 eigenvalue-minimisations  :  1093
 total energy-change (2. order) :-0.2220736E-04  (-0.4656612E-04)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.1034292 magnetization 

  free energy =  -0.179905980155E+04  energy without entropy=  -0.179905979499E+04


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




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


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5855: real time      0.5888
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1799.05980155 eV

  energy  without entropy=    -1799.05979499  energy(sigma->0) =    -1799.05979827
 
 d Force = 0.4537764E-01[ 0.109E-01, 0.799E-01]  d Energy = 0.4553469E-01-0.157E-03
 d Force = 0.2750576E+01[ 0.255E+01, 0.295E+01]  d Ewald  = 0.2750817E+01-0.241E-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     4.983513    0.847196
  FORCE total and by dimension   14.673866    3.805153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.059802  see above
  kinetic energy EKIN   =         8.908384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151418 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.011
    WAVPRE:  cpu time      0.1962: real time      0.2043
    FEWALD:  cpu time      0.0074: real time      0.0076

 real space projection operators:
  total allocation   :     135866.52 KBytes
  max/ min on nodes  :       7010.27       4320.74

    ORTHCH:  cpu time      0.2216: real time      0.2228
     LOOP+:  cpu time      8.6632: real time      8.7491


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8920: real time      2.9139
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0662: real time      0.0666
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0320: real time      3.0549

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3809254E-01  (-0.2127845E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1008508 magnetization 

  free energy =  -0.179909787188E+04  energy without entropy=  -0.179909786955E+04


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




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0856
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.3620: real time      0.3642
  RMM-DIIS:  cpu time      1.1113: real time      1.1190
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0587: real time      0.0591
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6891: real time      1.7035

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2130286E-02  (-0.2173081E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1018123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5110
  0.5110

  free energy =  -0.179910000217E+04  energy without entropy=  -0.179909999991E+04


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




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0635
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2490: real time      0.2508
  RMM-DIIS:  cpu time      1.2204: real time      1.2292
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6600: real time      1.6719

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3440457E-03  (-0.3562410E-03)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1020999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6745
  0.6745  0.6745

  free energy =  -0.179910034622E+04  energy without entropy=  -0.179910034392E+04


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




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2381: real time      0.2397
  RMM-DIIS:  cpu time      0.8082: real time      0.8141
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1771: real time      1.1855

 eigenvalue-minimisations  :  1107
 total energy-change (2. order) :-0.3148871E-04  (-0.5017121E-04)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.1020999 magnetization 

  free energy =  -0.179910037771E+04  energy without entropy=  -0.179910037535E+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      0.5897: real time      0.5931
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1799.10037771 eV

  energy  without entropy=    -1799.10037535  energy(sigma->0) =    -1799.10037653
 
 d Force = 0.4045651E-01[ 0.534E-02, 0.756E-01]  d Energy = 0.4057615E-01-0.120E-03
 d Force = 0.2880838E+01[ 0.268E+01, 0.308E+01]  d Ewald  = 0.2881101E+01-0.262E-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     4.676107    0.842867
  FORCE total and by dimension   14.598877    3.652669
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.100378  see above
  kinetic energy EKIN   =         8.948849
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151529 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.1868: real time      0.2282
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135864.73 KBytes
  max/ min on nodes  :       7011.77       4320.66

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.9084: real time      9.0166


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8987: real time      2.9190
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0251: real time      3.0463

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3165317E-01  (-0.2831847E-02)
 number of electron    1199.9999946 magnetization 
 augmentation part      -32.0995678 magnetization 

  free energy =  -0.179913199938E+04  energy without entropy=  -0.179913199869E+04


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




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.0733: real time      1.0804
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4883: real time      1.4981

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2325354E-02  (-0.2392996E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1007286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5553
  0.5553

  free energy =  -0.179913432474E+04  energy without entropy=  -0.179913432406E+04


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




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2309: real time      0.2330
  RMM-DIIS:  cpu time      1.1876: real time      1.1958
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5984: real time      1.6099

 eigenvalue-minimisations  :  1732
 total energy-change (2. order) :-0.3586000E-03  (-0.3725795E-03)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1011060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7347
  0.7347  0.7347

  free energy =  -0.179913468334E+04  energy without entropy=  -0.179913468265E+04


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




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.8102: real time      0.8160
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1701: real time      1.1781

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.2940594E-04  (-0.5462769E-04)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1011060 magnetization 

  free energy =  -0.179913471274E+04  energy without entropy=  -0.179913471203E+04


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




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


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5857: real time      0.5890
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0496: real time      0.0529
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.13471274 eV

  energy  without entropy=    -1799.13471203  energy(sigma->0) =    -1799.13471239
 
 d Force = 0.3426892E-01[-0.158E-02, 0.701E-01]  d Energy = 0.3433504E-01-0.661E-04
 d Force = 0.2993504E+01[ 0.279E+01, 0.320E+01]  d Ewald  = 0.2993769E+01-0.265E-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     4.269066    0.839224
  FORCE total and by dimension   14.535779    3.542307
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.134713  see above
  kinetic energy EKIN   =         8.983131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151582 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.1872: real time      0.2228
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135865.44 KBytes
  max/ min on nodes  :       7014.52       4319.22

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.6213: real time      8.7209


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8006: real time      2.8200
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9258: real time      2.9460

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2402788E-01  (-0.3163327E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0986812 magnetization 

  free energy =  -0.179915871121E+04  energy without entropy=  -0.179915871103E+04


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




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0837: real time      1.0915
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4963: real time      1.5068

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2534640E-02  (-0.2580635E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0998336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220

  free energy =  -0.179916124585E+04  energy without entropy=  -0.179916124568E+04


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




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      1.1612: real time      1.1699
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5720: real time      1.5834

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.3784813E-03  (-0.3890986E-03)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.1001076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7290
  0.7290  0.7290

  free energy =  -0.179916162434E+04  energy without entropy=  -0.179916162416E+04


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




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0247: real time      0.0248
    EDDIAG:  cpu time      0.2779: real time      0.2799
  RMM-DIIS:  cpu time      0.8383: real time      0.8442
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2581: real time      1.2670

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.4471802E-04  (-0.5996773E-04)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.1001076 magnetization 

  free energy =  -0.179916166905E+04  energy without entropy=  -0.179916166887E+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      0.5861: real time      0.5896
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1799.16166905 eV

  energy  without entropy=    -1799.16166887  energy(sigma->0) =    -1799.16166896
 
 d Force = 0.2691196E-01[-0.949E-02, 0.633E-01]  d Energy = 0.2695631E-01-0.444E-04
 d Force = 0.3084612E+01[ 0.288E+01, 0.329E+01]  d Ewald  = 0.3084872E+01-0.260E-03


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


    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     3.791740    0.837373
  FORCE total and by dimension   14.503727    3.593908
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.161669  see above
  kinetic energy EKIN   =         9.010081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151588 eV

  maximum distance moved by ions :      0.32E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   228.269
 mean temperature <T/S>/<1/S>  :   228.269

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.1971: real time      0.2095
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135869.33 KBytes
  max/ min on nodes  :       7015.08       4318.47

    ORTHCH:  cpu time      0.2233: real time      0.2249
     LOOP+:  cpu time      8.6013: real time      8.6760


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8373: real time      2.8586
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9598: real time      2.9820

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1595024E-01  (-0.2027814E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0983864 magnetization 

  free energy =  -0.179917757457E+04  energy without entropy=  -0.179917757453E+04


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




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0610
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0200: real time      1.0278
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4320: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2456220E-02  (-0.2489163E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0990681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6297
  0.6297

  free energy =  -0.179918003079E+04  energy without entropy=  -0.179918003075E+04


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




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2298: real time      0.2323
  RMM-DIIS:  cpu time      1.3032: real time      1.3139
    ORTHCH:  cpu time      0.0612: real time      0.0616
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0617: real time      0.0621
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7290: real time      1.7436

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.4371180E-03  (-0.4482400E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0992894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031  0.7031

  free energy =  -0.179918046791E+04  energy without entropy=  -0.179918046787E+04


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




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0632
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2553: real time      0.2572
  RMM-DIIS:  cpu time      0.8597: real time      0.8665
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2507: real time      1.2606

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) :-0.4116664E-04  (-0.5571103E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0992894 magnetization 

  free energy =  -0.179918050908E+04  energy without entropy=  -0.179918050903E+04


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




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


    CHARGE:  cpu time      0.0588: real time      0.0592
    FORLOC:  cpu time      0.0424: real time      0.0425
    FORNL :  cpu time      0.6826: real time      0.6876
    FORCOR:  cpu time      0.1065: real time      0.1070
    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  =     -1799.18050908 eV

  energy  without entropy=    -1799.18050903  energy(sigma->0) =    -1799.18050906
 
 d Force = 0.1881905E-01[-0.181E-01, 0.557E-01]  d Energy = 0.1884002E-01-0.210E-04
 d Force = 0.3151386E+01[ 0.294E+01, 0.336E+01]  d Ewald  = 0.3151625E+01-0.238E-03


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


    POTLOK:  cpu time      0.0796: real time      0.0987


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.752825    0.838213
  FORCE total and by dimension   14.518270    3.643353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.180509  see above
  kinetic energy EKIN   =         9.028978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151531 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.1924: real time      0.2236
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135876.72 KBytes
  max/ min on nodes  :       7016.64       4316.44

    ORTHCH:  cpu time      0.2666: real time      0.2681
     LOOP+:  cpu time      8.8835: real time      9.0039


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8927: real time      2.9138
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0198: real time      3.0418

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.8044020E-02  (-0.2285097E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0977092 magnetization 

  free energy =  -0.179918851193E+04  energy without entropy=  -0.179918851192E+04


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




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0893
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.0217: real time      1.0291
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4605: real time      1.4707

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2439962E-02  (-0.2480760E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0985314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5988
  0.5988

  free energy =  -0.179919095189E+04  energy without entropy=  -0.179919095188E+04


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




--------------------------------------- Iteration    122(   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      0.2305
  RMM-DIIS:  cpu time      1.1683: real time      1.1767
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5790: real time      1.5900

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.3854640E-03  (-0.3941547E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0987301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7165
  0.7165  0.7165

  free energy =  -0.179919133736E+04  energy without entropy=  -0.179919133735E+04


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




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.7972: real time      0.8030
    ORTHCH:  cpu time      0.0752: real time      0.0755
       DOS:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.1749: real time      1.1831

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.4105081E-04  (-0.5516790E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0987301 magnetization 

  free energy =  -0.179919137841E+04  energy without entropy=  -0.179919137840E+04


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




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


    CHARGE:  cpu time      0.0757: real time      0.0761
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6023: real time      0.6058
    FORCOR:  cpu time      0.1000: real time      0.1007
    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  =     -1799.19137841 eV

  energy  without entropy=    -1799.19137840  energy(sigma->0) =    -1799.19137840
 
 d Force = 0.1087052E-01[-0.260E-01, 0.478E-01]  d Energy = 0.1086933E-01 0.119E-05
 d Force = 0.3191934E+01[ 0.298E+01, 0.341E+01]  d Ewald  = 0.3192147E+01-0.213E-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     3.817696    0.841956
  FORCE total and by dimension   14.583112    3.691740
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.191378  see above
  kinetic energy EKIN   =         9.039970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151408 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.1981: real time      0.2045
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135886.66 KBytes
  max/ min on nodes  :       7017.34       4314.30

    ORTHCH:  cpu time      0.2242: real time      0.2260
     LOOP+:  cpu time      8.6275: real time      8.6969


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9021: real time      2.9227
       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      3.0268: real time      3.0482

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1169057E-02  (-0.2576328E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.0972535 magnetization 

  free energy =  -0.179919250641E+04  energy without entropy=  -0.179919250641E+04


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




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0617
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0213: real time      1.0285
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2431141E-02  (-0.2474464E-02)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.0981540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5455
  0.5455

  free energy =  -0.179919493755E+04  energy without entropy=  -0.179919493755E+04


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




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2306
  RMM-DIIS:  cpu time      1.1685: real time      1.1766
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5781: real time      1.5894

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.3603787E-03  (-0.3699191E-03)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.0984056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7008
  0.7008  0.7008

  free energy =  -0.179919529793E+04  energy without entropy=  -0.179919529793E+04


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




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      0.7997: real time      0.8055
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1552: real time      1.1633

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.3821125E-04  (-0.5524081E-04)
 number of electron    1199.9999950 magnetization 
 augmentation part      -32.0984056 magnetization 

  free energy =  -0.179919533614E+04  energy without entropy=  -0.179919533614E+04


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




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


    CHARGE:  cpu time      0.0783: real time      0.0787
    FORLOC:  cpu time      0.0587: real time      0.0589
    FORNL :  cpu time      0.6048: real time      0.6081
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1799.19533614 eV

  energy  without entropy=    -1799.19533614  energy(sigma->0) =    -1799.19533614
 
 d Force = 0.3945381E-02[-0.329E-01, 0.408E-01]  d Energy = 0.3957737E-02-0.124E-04
 d Force = 0.3205209E+01[ 0.299E+01, 0.342E+01]  d Ewald  = 0.3205395E+01-0.187E-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     3.883598    0.847664
  FORCE total and by dimension   14.681973    3.736595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.195336  see above
  kinetic energy EKIN   =         9.044058
  kin. lattice  EKIN_LAT=         0.000000  (temperature  234.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151278 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.1913: real time      0.2056
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135878.34 KBytes
  max/ min on nodes  :       7015.57       4312.45

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.6044: real time      8.6812


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time      2.8901: real time      2.9106
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0147: real time      3.0361

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.4587986E-02  (-0.2181887E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0967461 magnetization 

  free energy =  -0.179919070995E+04  energy without entropy=  -0.179919070995E+04


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




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0811
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0264: real time      1.0334
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4578: real time      1.4685

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2600618E-02  (-0.2629865E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0976545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5259
  0.5259

  free energy =  -0.179919331056E+04  energy without entropy=  -0.179919331056E+04


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




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.1823: real time      1.1906
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.5908: real time      1.6018

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.5306369E-03  (-0.5372749E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0979220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555  0.6555

  free energy =  -0.179919384120E+04  energy without entropy=  -0.179919384120E+04


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




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2269: real time      0.2285
  RMM-DIIS:  cpu time      0.7931: real time      0.7990
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1505: real time      1.1590

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.5174251E-04  (-0.6525555E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0979220 magnetization 

  free energy =  -0.179919389294E+04  energy without entropy=  -0.179919389294E+04


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




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


    CHARGE:  cpu time      0.0522: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5862: real time      0.5895
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0511: 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  =     -1799.19389294 eV

  energy  without entropy=    -1799.19389294  energy(sigma->0) =    -1799.19389294
 
 d Force =-0.1370164E-02[-0.378E-01, 0.350E-01]  d Energy =-0.1443200E-02 0.730E-04
 d Force = 0.3189962E+01[ 0.297E+01, 0.341E+01]  d Ewald  = 0.3190121E+01-0.159E-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     3.951416    0.854221
  FORCE total and by dimension   14.795534    3.778643
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.193893  see above
  kinetic energy EKIN   =         9.042822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151071 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.1924: real time      0.2033
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135880.55 KBytes
  max/ min on nodes  :       7017.13       4311.98

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5632: real time      8.6344


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8727: real time      2.8922
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9979: real time      3.0182

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7841114E-02  (-0.2606699E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0963230 magnetization 

  free energy =  -0.179918600009E+04  energy without entropy=  -0.179918600009E+04


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




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0832
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.0876: real time      1.0954
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5125: real time      1.5265

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2469595E-02  (-0.2508368E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0972941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5096
  0.5096

  free energy =  -0.179918846968E+04  energy without entropy=  -0.179918846968E+04


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




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1996: real time      1.2088
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6100: real time      1.6217

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4662662E-03  (-0.4696292E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0976549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6896
  0.6896  0.6896

  free energy =  -0.179918893595E+04  energy without entropy=  -0.179918893595E+04


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




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0592
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8089: real time      0.8150
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1657: real time      1.1746

 eigenvalue-minimisations  :  1132
 total energy-change (2. order) :-0.4466311E-04  (-0.6047628E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0976549 magnetization 

  free energy =  -0.179918898061E+04  energy without entropy=  -0.179918898061E+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      0.5867: real time      0.5900
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1799.18898061 eV

  energy  without entropy=    -1799.18898061  energy(sigma->0) =    -1799.18898061
 
 d Force =-0.4842616E-02[-0.409E-01, 0.312E-01]  d Energy =-0.4912332E-02 0.697E-04
 d Force = 0.3144934E+01[ 0.291E+01, 0.338E+01]  d Ewald  = 0.3145076E+01-0.142E-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     4.019004    0.860446
  FORCE total and by dimension   14.903363    3.815324
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.188981  see above
  kinetic energy EKIN   =         9.038072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150908 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.997
    WAVPRE:  cpu time      0.1910: real time      0.2015
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135888.59 KBytes
  max/ min on nodes  :       7018.27       4312.61

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6334: real time      8.7091


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.1405: real time      3.1646
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.2695: real time      3.2946

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.9910122E-02  (-0.2425673E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0962614 magnetization 

  free energy =  -0.179917902583E+04  energy without entropy=  -0.179917902583E+04


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




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2394: real time      0.2416
  RMM-DIIS:  cpu time      1.0433: real time      1.0506
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4676: real time      1.4783

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2160964E-02  (-0.2210945E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0970924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6676
  0.6676

  free energy =  -0.179918118679E+04  energy without entropy=  -0.179918118679E+04


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




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2712: real time      0.2729
  RMM-DIIS:  cpu time      1.2172: real time      1.2270
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6698: real time      1.6824

 eigenvalue-minimisations  :  1727
 total energy-change (2. order) :-0.3554473E-03  (-0.3586714E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0973629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8837
  0.8837  0.8837

  free energy =  -0.179918154224E+04  energy without entropy=  -0.179918154224E+04


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




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.7745: real time      0.7798
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1348: real time      1.1426

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3908378E-04  (-0.5237330E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0973629 magnetization 

  free energy =  -0.179918158132E+04  energy without entropy=  -0.179918158132E+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      0.5885: real time      0.5919
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1799.18158132 eV

  energy  without entropy=    -1799.18158132  energy(sigma->0) =    -1799.18158132
 
 d Force =-0.7328820E-02[-0.435E-01, 0.288E-01]  d Energy =-0.7399290E-02 0.705E-04
 d Force = 0.3068679E+01[ 0.283E+01, 0.330E+01]  d Ewald  = 0.3068818E+01-0.139E-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     4.101436    0.865175
  FORCE total and by dimension   14.985274    3.843985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.181581  see above
  kinetic energy EKIN   =         9.030767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150814 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.989
    WAVPRE:  cpu time      0.1876: real time      0.2217
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135881.52 KBytes
  max/ min on nodes  :       7018.29       4310.98

    ORTHCH:  cpu time      0.2573: real time      0.2588
     LOOP+:  cpu time      8.9214: real time      9.0210


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0647
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9632: real time      2.9908
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0932: real time      3.1218

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.1245728E-01  (-0.1843669E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0956195 magnetization 

  free energy =  -0.179916908496E+04  energy without entropy=  -0.179916908496E+04


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




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0225: real time      1.0297
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1911870E-02  (-0.1982705E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0967706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8229
  0.8229

  free energy =  -0.179917099683E+04  energy without entropy=  -0.179917099683E+04


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




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2723: real time      0.2748
  RMM-DIIS:  cpu time      1.1490: real time      1.1570
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6026: real time      1.6142

 eigenvalue-minimisations  :  1693
 total energy-change (2. order) :-0.2946872E-03  (-0.2985892E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0971673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8282
  0.8282  0.8282

  free energy =  -0.179917129152E+04  energy without entropy=  -0.179917129152E+04


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




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.7746: real time      0.7799
    ORTHCH:  cpu time      0.0570: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1307: real time      1.1386

 eigenvalue-minimisations  :  1071
 total energy-change (2. order) :-0.3666759E-04  (-0.4653651E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0971673 magnetization 

  free energy =  -0.179917132818E+04  energy without entropy=  -0.179917132818E+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      0.5858: real time      0.5892
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0503: 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  =     -1799.17132818 eV

  energy  without entropy=    -1799.17132818  energy(sigma->0) =    -1799.17132818
 
 d Force =-0.1011410E-01[-0.467E-01, 0.264E-01]  d Energy =-0.1025314E-01 0.139E-03
 d Force = 0.2959814E+01[ 0.272E+01, 0.320E+01]  d Ewald  = 0.2959959E+01-0.145E-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     4.164253    0.867815
  FORCE total and by dimension   15.030994    3.863597
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.171328  see above
  kinetic energy EKIN   =         9.020598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150730 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.980
    WAVPRE:  cpu time      0.1861: real time      0.2216
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135886.67 KBytes
  max/ min on nodes  :       7017.30       4309.67

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.6023: real time      8.7102


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7633: real time      2.7827
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8885: real time      2.9088

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1699674E-01  (-0.1202389E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0959432 magnetization 

  free energy =  -0.179915429478E+04  energy without entropy=  -0.179915429478E+04


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




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2322
  RMM-DIIS:  cpu time      1.0215: real time      1.0286
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1934049E-02  (-0.1953599E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0964733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.179915622883E+04  energy without entropy=  -0.179915622883E+04


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




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      1.2051: real time      1.2141
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6291

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3652747E-03  (-0.3690079E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0966340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5579
  0.5579  0.5579

  free energy =  -0.179915659410E+04  energy without entropy=  -0.179915659410E+04


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




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1003: real time      0.1009
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      0.7712: real time      0.7773
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1748: real time      1.1835

 eigenvalue-minimisations  :  1065
 total energy-change (2. order) :-0.4476653E-04  (-0.4882621E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0966340 magnetization 

  free energy =  -0.179915663887E+04  energy without entropy=  -0.179915663887E+04


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




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


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6350: real time      0.6385
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1799.15663887 eV

  energy  without entropy=    -1799.15663887  energy(sigma->0) =    -1799.15663887
 
 d Force =-0.1462382E-01[-0.521E-01, 0.228E-01]  d Energy =-0.1468931E-01 0.655E-04
 d Force = 0.2818161E+01[ 0.257E+01, 0.307E+01]  d Ewald  = 0.2818306E+01-0.146E-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     4.191039    0.869203
  FORCE total and by dimension   15.055044    3.870037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.156639  see above
  kinetic energy EKIN   =         9.005864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150774 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.972
    WAVPRE:  cpu time      0.1973: real time      0.2040
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135889.61 KBytes
  max/ min on nodes  :       7018.12       4308.41

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.5159: real time      8.5849


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8268: real time      2.8468
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9510: real time      2.9719

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.2403060E-01  (-0.1567526E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0954745 magnetization 

  free energy =  -0.179913256350E+04  energy without entropy=  -0.179913256350E+04


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




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0972: real time      0.0978
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2254: real time      0.2271
  RMM-DIIS:  cpu time      1.0341: real time      1.0417
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4799: real time      1.4904

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1849332E-02  (-0.1867018E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0960466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2649
  0.2649

  free energy =  -0.179913441283E+04  energy without entropy=  -0.179913441283E+04


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




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2330: real time      0.2353
  RMM-DIIS:  cpu time      1.1835: real time      1.1937
    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      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5970: real time      1.6106

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.3352886E-03  (-0.3374614E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0963628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3833
  0.3833  0.3833

  free energy =  -0.179913474812E+04  energy without entropy=  -0.179913474812E+04


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




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2875: real time      0.2921
  RMM-DIIS:  cpu time      0.8087: real time      0.8158
    ORTHCH:  cpu time      0.0621: real time      0.0632
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2310: real time      1.2443

 eigenvalue-minimisations  :  1069
 total energy-change (2. order) :-0.3829702E-04  (-0.4624899E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0963628 magnetization 

  free energy =  -0.179913478642E+04  energy without entropy=  -0.179913478642E+04


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




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


    CHARGE:  cpu time      0.0640: real time      0.0647
    FORLOC:  cpu time      0.0463: real time      0.0465
    FORNL :  cpu time      0.6996: real time      0.7047
    FORCOR:  cpu time      0.1155: real time      0.1162
    FORHAR:  cpu time      0.0591: real time      0.0594
    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  =     -1799.13478642 eV

  energy  without entropy=    -1799.13478642  energy(sigma->0) =    -1799.13478642
 
 d Force =-0.2203138E-01[-0.606E-01, 0.165E-01]  d Energy =-0.2185245E-01-0.179E-03
 d Force = 0.2645760E+01[ 0.239E+01, 0.290E+01]  d Ewald  = 0.2645903E+01-0.144E-03


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


    POTLOK:  cpu time      0.0845: 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     4.230018    0.870341
  FORCE total and by dimension   15.074756    3.861911
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.134786  see above
  kinetic energy EKIN   =         8.983708
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151078 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.960 BETA=-0.967
    WAVPRE:  cpu time      0.2176: real time      0.2256
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135884.96 KBytes
  max/ min on nodes  :       7018.12       4305.41

    ORTHCH:  cpu time      0.2615: real time      0.2636
     LOOP+:  cpu time      8.8414: real time      8.9221


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0633
    SETDIJ:  cpu time      0.0140: real time      0.0144
     EDDAV:  cpu time      3.1476: real time      3.1735
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0647: real time      0.0654
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.2921: real time      3.3198

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3443653E-01  (-0.1753804E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0947923 magnetization 

  free energy =  -0.179910031159E+04  energy without entropy=  -0.179910031159E+04


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




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0672
    SETDIJ:  cpu time      0.0143: real time      0.0144
    EDDIAG:  cpu time      0.2678: real time      0.2708
  RMM-DIIS:  cpu time      1.1525: real time      1.1621
    ORTHCH:  cpu time      0.0634: real time      0.0642
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0639: real time      0.0642
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6456

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1703274E-02  (-0.1724646E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0954122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0873
  0.0873

  free energy =  -0.179910201487E+04  energy without entropy=  -0.179910201487E+04


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




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0635
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.2689: real time      0.2713
  RMM-DIIS:  cpu time      1.3603: real time      1.3730
    ORTHCH:  cpu time      0.0633: real time      0.0637
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0643: real time      0.0646
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8375: real time      1.8541

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.2960758E-03  (-0.2954002E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0957082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4631
  0.4631  0.4631

  free energy =  -0.179910231094E+04  energy without entropy=  -0.179910231094E+04


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




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0656
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.2753: real time      0.2775
  RMM-DIIS:  cpu time      0.8634: real time      0.8708
    ORTHCH:  cpu time      0.0627: real time      0.0632
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2812: real time      1.2923

 eigenvalue-minimisations  :  1077
 total energy-change (2. order) :-0.3364591E-04  (-0.4437010E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0957082 magnetization 

  free energy =  -0.179910234459E+04  energy without entropy=  -0.179910234459E+04


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




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


    CHARGE:  cpu time      0.0636: real time      0.0640
    FORLOC:  cpu time      0.0459: real time      0.0460
    FORNL :  cpu time      0.7933: real time      0.7990
    FORCOR:  cpu time      0.1421: real time      0.1469
    FORHAR:  cpu time      0.0597: real time      0.0600
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.10234459 eV

  energy  without entropy=    -1799.10234459  energy(sigma->0) =    -1799.10234459
 
 d Force =-0.3263498E-01[-0.723E-01, 0.701E-02]  d Energy =-0.3244183E-01-0.193E-03
 d Force = 0.2447683E+01[ 0.219E+01, 0.271E+01]  d Ewald  = 0.2447822E+01-0.139E-03


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


    POTLOK:  cpu time      0.0847: 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     4.252185    0.873050
  FORCE total and by dimension   15.121676    3.833222
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.102345  see above
  kinetic energy EKIN   =         8.950988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151357 eV

  maximum distance moved by ions :      0.27E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   233.346
 mean temperature <T/S>/<1/S>  :   233.346

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.966
    WAVPRE:  cpu time      0.2201: real time      0.2578
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135880.45 KBytes
  max/ min on nodes  :       7018.91       4304.81

    ORTHCH:  cpu time      0.2607: real time      0.2630
     LOOP+:  cpu time      9.7455: real time      9.8726


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0650
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time      3.2322: real time      3.2625
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0640: real time      0.0647
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.3780: real time      3.4097

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.4768378E-01  (-0.1786833E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0936945 magnetization 

  free energy =  -0.179905462716E+04  energy without entropy=  -0.179905462716E+04


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




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0890: real time      0.0905
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2686: real time      0.2706
  RMM-DIIS:  cpu time      1.1519: real time      1.1605
    ORTHCH:  cpu time      0.0629: real time      0.0633
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0612: real time      0.0615
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6501: real time      1.6630

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1684108E-02  (-0.1752426E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0950521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0603
  0.0603

  free energy =  -0.179905631127E+04  energy without entropy=  -0.179905631127E+04


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




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0633
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2554: real time      0.2571
  RMM-DIIS:  cpu time      1.2316: real time      1.2406
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6798: real time      1.6918

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2815187E-03  (-0.2832141E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0957359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  0.7317  0.7317

  free energy =  -0.179905659279E+04  energy without entropy=  -0.179905659279E+04


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




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2400: real time      0.2416
  RMM-DIIS:  cpu time      0.9469: real time      0.9539
    ORTHCH:  cpu time      0.0933: real time      0.0937
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.3561: real time      1.3656

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) :-0.4788381E-04  (-0.7583471E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0957359 magnetization 

  free energy =  -0.179905664068E+04  energy without entropy=  -0.179905664068E+04


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




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


    CHARGE:  cpu time      0.0533: real time      0.0536
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6236: real time      0.6271
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1799.05664068 eV

  energy  without entropy=    -1799.05664068  energy(sigma->0) =    -1799.05664068
 
 d Force =-0.4594486E-01[-0.865E-01,-0.535E-02]  d Energy =-0.4570392E-01-0.241E-03
 d Force = 0.2231909E+01[ 0.197E+01, 0.249E+01]  d Ewald  = 0.2232034E+01-0.124E-03


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


    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     4.255749    0.878921
  FORCE total and by dimension   15.223350    3.832919
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.056641  see above
  kinetic energy EKIN   =         8.905054
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151587 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.972
    WAVPRE:  cpu time      0.1941: real time      0.2021
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135878.88 KBytes
  max/ min on nodes  :       7020.11       4306.48

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      9.4537: real time      9.5384


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.2966: real time      3.3263
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0643: real time      0.0651
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.4333: real time      3.4643

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.6191527E-01  (-0.1612926E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0926681 magnetization 

  free energy =  -0.179899467752E+04  energy without entropy=  -0.179899467752E+04


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




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0924
    SETDIJ:  cpu time      0.0148: real time      0.0148
    EDDIAG:  cpu time      0.2780: real time      0.2803
  RMM-DIIS:  cpu time      1.1459: real time      1.1542
    ORTHCH:  cpu time      0.0613: real time      0.0616
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0605: real time      0.0609
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6538: real time      1.6659

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1486011E-02  (-0.1698927E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0947020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3731
  0.3731

  free energy =  -0.179899616353E+04  energy without entropy=  -0.179899616353E+04


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




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0636
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2627: real time      0.2644
  RMM-DIIS:  cpu time      1.2484: real time      1.2577
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0569: real time      0.0572
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7042: real time      1.7173

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.2747392E-03  (-0.2908201E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0955023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3083
  1.3083  1.3083

  free energy =  -0.179899643827E+04  energy without entropy=  -0.179899643827E+04


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




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2486: real time      0.2503
  RMM-DIIS:  cpu time      1.0194: real time      1.0266
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3987: real time      1.4084

 eigenvalue-minimisations  :  1389
 total energy-change (2. order) :-0.7931585E-04  (-0.9854759E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0955023 magnetization 

  free energy =  -0.179899651759E+04  energy without entropy=  -0.179899651759E+04


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




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


    CHARGE:  cpu time      0.0541: real time      0.0544
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5963: real time      0.6003
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1798.99651759 eV

  energy  without entropy=    -1798.99651759  energy(sigma->0) =    -1798.99651759
 
 d Force =-0.6024177E-01[-0.101E+00,-0.195E-01]  d Energy =-0.6012309E-01-0.119E-03
 d Force = 0.2009089E+01[ 0.175E+01, 0.227E+01]  d Ewald  = 0.2009208E+01-0.118E-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     4.233965    0.888953
  FORCE total and by dimension   15.397118    3.888681
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.996518  see above
  kinetic energy EKIN   =         8.844947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151570 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.981
    WAVPRE:  cpu time      0.2034: real time      0.2100
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135873.23 KBytes
  max/ min on nodes  :       7018.02       4304.04

    ORTHCH:  cpu time      0.2260: real time      0.2274
     LOOP+:  cpu time      9.5640: real time      9.6484


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8782: real time      2.8987
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0030: real time      3.0244

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.7516950E-01  (-0.1814033E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0912272 magnetization 

  free energy =  -0.179892126877E+04  energy without entropy=  -0.179892126877E+04


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




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0183: real time      1.0256
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4342: real time      1.4442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1239194E-02  (-0.2096597E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0939990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3158
  1.3158

  free energy =  -0.179892250796E+04  energy without entropy=  -0.179892250796E+04


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




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2874: real time      0.2892
  RMM-DIIS:  cpu time      1.1992: real time      1.2083
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6687: real time      1.6806

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5325128E-03  (-0.5435627E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0954855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1697
  0.9141  1.4253

  free energy =  -0.179892304048E+04  energy without entropy=  -0.179892304048E+04


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




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      0.8808: real time      0.8897
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2386: real time      1.2502

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.2143345E-04  (-0.6459830E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0954855 magnetization 

  free energy =  -0.179892306191E+04  energy without entropy=  -0.179892306191E+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      0.5866: real time      0.5900
    FORCOR:  cpu time      0.1001: 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  =     -1798.92306191 eV

  energy  without entropy=    -1798.92306191  energy(sigma->0) =    -1798.92306191
 
 d Force =-0.7332512E-01[-0.114E+00,-0.329E-01]  d Energy =-0.7345568E-01 0.131E-03
 d Force = 0.1791744E+01[ 0.153E+01, 0.205E+01]  d Ewald  = 0.1791862E+01-0.119E-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     4.250052    0.902788
  FORCE total and by dimension   15.636747    3.940755
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.923062  see above
  kinetic energy EKIN   =         8.771883
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151179 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1876: real time      0.2214
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135872.11 KBytes
  max/ min on nodes  :       7017.84       4304.93

    ORTHCH:  cpu time      0.2249: real time      0.2267
     LOOP+:  cpu time      8.6870: real time      8.7908


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.8597: real time      3.8956
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0594: real time      0.0598
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.9927: real time      4.0295

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.8489688E-01  (-0.2156576E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0989023 magnetization 

  free energy =  -0.179883814360E+04  energy without entropy=  -0.179883814360E+04


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




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2500: real time      0.2518
  RMM-DIIS:  cpu time      1.0732: real time      1.0813
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5137: real time      1.5248

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1281593E-02  (-0.1922964E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0955107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  0.7898

  free energy =  -0.179883942519E+04  energy without entropy=  -0.179883942519E+04


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




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2379: real time      0.2393
  RMM-DIIS:  cpu time      1.2154: real time      1.2241
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6367: real time      1.6480

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.3498815E-03  (-0.3848634E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0941535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0303
  1.0303  1.0303

  free energy =  -0.179883977508E+04  energy without entropy=  -0.179883977508E+04


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




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    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      0.2315
  RMM-DIIS:  cpu time      0.8181: real time      0.8247
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1774: real time      1.1863

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.1445297E-04  (-0.5935755E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0941535 magnetization 

  free energy =  -0.179883978953E+04  energy without entropy=  -0.179883978953E+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      0.5907: real time      0.5942
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1798.83978953 eV

  energy  without entropy=    -1798.83978953  energy(sigma->0) =    -1798.83978953
 
 d Force =-0.8338169E-01[-0.123E+00,-0.436E-01]  d Energy =-0.8327238E-01-0.109E-03
 d Force = 0.1592251E+01[ 0.133E+01, 0.185E+01]  d Ewald  = 0.1592392E+01-0.141E-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     4.316225    0.919585
  FORCE total and by dimension   15.927687    3.989008
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.839790  see above
  kinetic energy EKIN   =         8.688879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  224.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150911 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1965: real time      0.2034
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135871.62 KBytes
  max/ min on nodes  :       7018.34       4304.23

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      9.6790: real time      9.7648


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.0711: real time      3.0949
       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      3.1963: real time      3.2209

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) : 0.8985901E-01  (-0.1888002E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0952621 magnetization 

  free energy =  -0.179874991607E+04  energy without entropy=  -0.179874991607E+04


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




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      1.0205: real time      1.0276
    ORTHCH:  cpu time      0.0561: 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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4358: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1433166E-02  (-0.1520059E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0949451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5807
  0.5807

  free energy =  -0.179875134924E+04  energy without entropy=  -0.179875134924E+04


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




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.1595: real time      1.1676
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5690: real time      1.5798

 eigenvalue-minimisations  :  1699
 total energy-change (2. order) :-0.2695915E-03  (-0.2749511E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0948700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0871
  1.0871  1.0871

  free energy =  -0.179875161883E+04  energy without entropy=  -0.179875161883E+04


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




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.7803: real time      0.7860
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1383: real time      1.1463

 eigenvalue-minimisations  :  1099
 total energy-change (2. order) :-0.2486150E-04  (-0.4562472E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0948700 magnetization 

  free energy =  -0.179875164369E+04  energy without entropy=  -0.179875164369E+04


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




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


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5872
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1798.75164369 eV

  energy  without entropy=    -1798.75164369  energy(sigma->0) =    -1798.75164369
 
 d Force =-0.8820213E-01[-0.126E+00,-0.500E-01]  d Energy =-0.8814584E-01-0.563E-04
 d Force = 0.1421371E+01[ 0.117E+01, 0.167E+01]  d Ewald  = 0.1421539E+01-0.168E-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     4.681639    0.936529
  FORCE total and by dimension   16.221153    4.034570
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.751644  see above
  kinetic energy EKIN   =         8.601079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  222.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150565 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.1862: real time      0.2338
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135874.93 KBytes
  max/ min on nodes  :       7018.80       4302.59

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.6972: real time      8.8081


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.9388: real time      2.9595
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0644: real time      3.0859

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.8885384E-01  (-0.1932985E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0931910 magnetization 

  free energy =  -0.179866276499E+04  energy without entropy=  -0.179866276499E+04


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




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2591: real time      0.2607
  RMM-DIIS:  cpu time      1.0701: real time      1.0772
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5102: real time      1.5200

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1158885E-02  (-0.1610765E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0943498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8656
  0.8656

  free energy =  -0.179866392388E+04  energy without entropy=  -0.179866392388E+04


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




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.1808: real time      1.1896
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5923: real time      1.6037

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.2992927E-03  (-0.3120949E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0949250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0430
  1.0430  1.0430

  free energy =  -0.179866422317E+04  energy without entropy=  -0.179866422317E+04


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




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.7703: real time      0.7762
    ORTHCH:  cpu time      0.0570: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1284: real time      1.1369

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) :-0.2152927E-04  (-0.4256965E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0949250 magnetization 

  free energy =  -0.179866424470E+04  energy without entropy=  -0.179866424470E+04


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




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


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5871: real time      0.5905
    FORCOR:  cpu time      0.1003: real time      0.1006
    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  =     -1798.66424470 eV

  energy  without entropy=    -1798.66424470  energy(sigma->0) =    -1798.66424470
 
 d Force =-0.8737801E-01[-0.125E+00,-0.500E-01]  d Energy =-0.8739899E-01 0.210E-04
 d Force = 0.1286898E+01[ 0.104E+01, 0.153E+01]  d Ewald  = 0.1287119E+01-0.221E-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     4.916518    0.951923
  FORCE total and by dimension   16.487793    4.075394
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.664245  see above
  kinetic energy EKIN   =         8.514091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150153 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.1970: real time      0.2038
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135877.34 KBytes
  max/ min on nodes  :       7018.73       4301.67

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.6721: real time      8.7400


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8818: real time      2.9028
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0070: real time      3.0288

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.8355317E-01  (-0.2181725E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0954696 magnetization 

  free energy =  -0.179858067000E+04  energy without entropy=  -0.179858067000E+04


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




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0451: real time      1.0529
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4541: real time      1.4645

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1648586E-02  (-0.1679667E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0952024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6294
  0.6294

  free energy =  -0.179858231858E+04  energy without entropy=  -0.179858231858E+04


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




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      1.2688: real time      1.2789
    ORTHCH:  cpu time      0.0637: real time      0.0641
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6976: real time      1.7106

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.3519321E-03  (-0.3571844E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0951297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  0.6473  0.6473

  free energy =  -0.179858267052E+04  energy without entropy=  -0.179858267051E+04


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




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0655
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2680: real time      0.2698
  RMM-DIIS:  cpu time      0.8703: real time      0.8766
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2786: real time      1.2877

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.3703623E-04  (-0.4540950E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0951297 magnetization 

  free energy =  -0.179858270755E+04  energy without entropy=  -0.179858270755E+04


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




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


    CHARGE:  cpu time      0.0604: real time      0.0607
    FORLOC:  cpu time      0.0441: real time      0.0442
    FORNL :  cpu time      0.6523: real time      0.6561
    FORCOR:  cpu time      0.1089: real time      0.1093
    FORHAR:  cpu time      0.0540: 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  =     -1798.58270755 eV

  energy  without entropy=    -1798.58270755  energy(sigma->0) =    -1798.58270755
 
 d Force =-0.8173925E-01[-0.118E+00,-0.452E-01]  d Energy =-0.8153715E-01-0.202E-03
 d Force = 0.1193090E+01[ 0.955E+00, 0.143E+01]  d Ewald  = 0.1193358E+01-0.268E-03


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


    POTLOK:  cpu time      0.0799: 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     5.014555    0.964135
  FORCE total and by dimension   16.699307    4.109278
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.582708  see above
  kinetic energy EKIN   =         8.432664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  218.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150044 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.1954: real time      0.2288
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135881.11 KBytes
  max/ min on nodes  :       7018.94       4302.65

    ORTHCH:  cpu time      0.2399: real time      0.2413
     LOOP+:  cpu time      8.9028: real time      9.0036


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8913: real time      2.9128
       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      3.0179: real time      3.0404

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.7415564E-01  (-0.2011877E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0961617 magnetization 

  free energy =  -0.179850851487E+04  energy without entropy=  -0.179850851487E+04


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




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0802
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.1716: real time      1.1793
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6032: real time      1.6135

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1509372E-02  (-0.1554623E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0954231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.179851002424E+04  energy without entropy=  -0.179851002424E+04


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




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.2313: real time      1.2404
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      1.6434: real time      1.6549

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.3345044E-03  (-0.3327040E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0951139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7208
  0.7208  0.7208

  free energy =  -0.179851035875E+04  energy without entropy=  -0.179851035874E+04


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




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0640
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      0.7754: real time      0.7810
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1383: real time      1.1503

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.3515526E-04  (-0.4306444E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0951139 magnetization 

  free energy =  -0.179851039390E+04  energy without entropy=  -0.179851039390E+04


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




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


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5865: real time      0.5899
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1798.51039390 eV

  energy  without entropy=    -1798.51039390  energy(sigma->0) =    -1798.51039390
 
 d Force =-0.7263476E-01[-0.109E+00,-0.363E-01]  d Energy =-0.7231365E-01-0.321E-03
 d Force = 0.1141555E+01[ 0.910E+00, 0.137E+01]  d Ewald  = 0.1141874E+01-0.319E-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     4.969690    0.972763
  FORCE total and by dimension   16.848747    4.135083
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.510394  see above
  kinetic energy EKIN   =         8.360252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  216.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150142 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1963: real time      0.2037
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135882.38 KBytes
  max/ min on nodes  :       7018.92       4302.03

    ORTHCH:  cpu time      0.2259: real time      0.2272
     LOOP+:  cpu time      8.7579: real time      8.8317


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9595: real time      2.9804
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0837: real time      3.1054

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) : 0.6330327E-01  (-0.1685994E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0954909 magnetization 

  free energy =  -0.179844705548E+04  energy without entropy=  -0.179844705547E+04


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




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0830
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2337: real time      0.2351
  RMM-DIIS:  cpu time      1.0805: real time      1.0877
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5182: real time      1.5288

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1339317E-02  (-0.1399625E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0956106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  0.6121

  free energy =  -0.179844839479E+04  energy without entropy=  -0.179844839478E+04


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




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0740
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.1751: real time      1.1842
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5999: real time      1.6116

 eigenvalue-minimisations  :  1723
 total energy-change (2. order) :-0.2763538E-03  (-0.2793450E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0957434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  0.7185  0.7185

  free energy =  -0.179844867115E+04  energy without entropy=  -0.179844867114E+04


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




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.7765: real time      0.7820
    ORTHCH:  cpu time      0.0552: real time      0.0557
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.1341: real time      1.1421

 eigenvalue-minimisations  :  1055
 total energy-change (2. order) :-0.2367000E-04  (-0.3721897E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0957434 magnetization 

  free energy =  -0.179844869482E+04  energy without entropy=  -0.179844869481E+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      0.5869: real time      0.5907
    FORCOR:  cpu time      0.1021: real time      0.1025
    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  =     -1798.44869482 eV

  energy  without entropy=    -1798.44869481  energy(sigma->0) =    -1798.44869481
 
 d Force =-0.6201107E-01[-0.988E-01,-0.252E-01]  d Energy =-0.6169908E-01-0.312E-03
 d Force = 0.1132069E+01[ 0.907E+00, 0.136E+01]  d Ewald  = 0.1132412E+01-0.343E-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     4.793130    0.978443
  FORCE total and by dimension   16.947130    4.148353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.448695  see above
  kinetic energy EKIN   =         8.298391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  214.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150304 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
    WAVPRE:  cpu time      0.1935: real time      0.2014
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135886.73 KBytes
  max/ min on nodes  :       7019.23       4300.66

    ORTHCH:  cpu time      0.2255: real time      0.2269
     LOOP+:  cpu time      8.6879: real time      8.7589


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8632: real time      2.8830
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9868: real time      3.0075

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5239450E-01  (-0.1174723E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0966948 magnetization 

  free energy =  -0.179839627665E+04  energy without entropy=  -0.179839627663E+04


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




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0488: real time      1.0578
    ORTHCH:  cpu time      0.0574: real time      0.0596
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0618: real time      0.0627
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4731: real time      1.4875

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1250617E-02  (-0.1272277E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0964019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5561
  0.5561

  free energy =  -0.179839752727E+04  energy without entropy=  -0.179839752725E+04


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




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.1791: real time      1.1884
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5933: real time      1.6051

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.2583802E-03  (-0.2627706E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0961863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6701
  0.6701  0.6701

  free energy =  -0.179839778565E+04  energy without entropy=  -0.179839778563E+04


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




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2311: real time      0.2329
  RMM-DIIS:  cpu time      0.7909: real time      0.7972
    ORTHCH:  cpu time      0.0577: real time      0.0583
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1508: real time      1.1600

 eigenvalue-minimisations  :  1047
 total energy-change (2. order) :-0.2652592E-04  (-0.3540604E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0961863 magnetization 

  free energy =  -0.179839781217E+04  energy without entropy=  -0.179839781215E+04


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




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


    CHARGE:  cpu time      0.0796: real time      0.0800
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.5805: real time      0.5838
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1798.39781217 eV

  energy  without entropy=    -1798.39781215  energy(sigma->0) =    -1798.39781216
 
 d Force =-0.5125918E-01[-0.887E-01,-0.138E-01]  d Energy =-0.5088264E-01-0.377E-03
 d Force = 0.1163769E+01[ 0.944E+00, 0.138E+01]  d Ewald  = 0.1164106E+01-0.338E-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     4.510287    0.982804
  FORCE total and by dimension   17.022671    4.152901
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.397812  see above
  kinetic energy EKIN   =         8.247266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150547 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   221.648
 mean temperature <T/S>/<1/S>  :   221.648

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1959: real time      0.2337
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135879.34 KBytes
  max/ min on nodes  :       7020.23       4298.91

    ORTHCH:  cpu time      0.2244: real time      0.2256
     LOOP+:  cpu time      8.5803: real time      8.6831


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8578: real time      2.8798
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9974: real time      3.0204

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4174317E-01  (-0.1418377E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0970670 magnetization 

  free energy =  -0.179835604247E+04  energy without entropy=  -0.179835604243E+04


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




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0639
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2623: real time      0.2642
  RMM-DIIS:  cpu time      1.1189: real time      1.1264
    ORTHCH:  cpu time      0.0597: real time      0.0600
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5784: real time      1.5892

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1235172E-02  (-0.1278573E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0971810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6133
  0.6133

  free energy =  -0.179835727765E+04  energy without entropy=  -0.179835727760E+04


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




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2484: real time      0.2501
  RMM-DIIS:  cpu time      1.2242: real time      1.2337
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6629: real time      1.6753

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.2483930E-03  (-0.2542468E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0973014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  0.7861  0.7861

  free energy =  -0.179835752604E+04  energy without entropy=  -0.179835752600E+04


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




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0620
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2393: real time      0.2408
  RMM-DIIS:  cpu time      0.7699: real time      0.7753
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1401: real time      1.1491

 eigenvalue-minimisations  :  1039
 total energy-change (2. order) :-0.2071268E-04  (-0.3486350E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0973014 magnetization 

  free energy =  -0.179835754675E+04  energy without entropy=  -0.179835754671E+04


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




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


    CHARGE:  cpu time      0.0540: real time      0.0542
    FORLOC:  cpu time      0.0390: real time      0.0391
    FORNL :  cpu time      0.6513: real time      0.6546
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1798.35754675 eV

  energy  without entropy=    -1798.35754671  energy(sigma->0) =    -1798.35754673
 
 d Force =-0.4061921E-01[-0.786E-01,-0.262E-02]  d Energy =-0.4026542E-01-0.354E-03
 d Force = 0.1236190E+01[ 0.102E+01, 0.145E+01]  d Ewald  = 0.1236490E+01-0.300E-03


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


    POTLOK:  cpu time      0.0752: 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     4.352308    0.988038
  FORCE total and by dimension   17.113313    4.140889
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.357547  see above
  kinetic energy EKIN   =         8.206828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150719 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.2076: real time      0.2162
    FEWALD:  cpu time      0.0093: real time      0.0093

 real space projection operators:
  total allocation   :     135876.38 KBytes
  max/ min on nodes  :       7019.70       4299.02

    ORTHCH:  cpu time      0.2520: real time      0.2534
     LOOP+:  cpu time      8.8393: real time      8.9143


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9714: real time      2.9919
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.0979: real time      3.1194

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.3057490E-01  (-0.1313840E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0984006 magnetization 

  free energy =  -0.179832695114E+04  energy without entropy=  -0.179832695107E+04


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




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2373: real time      0.2388
  RMM-DIIS:  cpu time      1.0222: real time      1.0289
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4412: real time      1.4506

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1221271E-02  (-0.1272450E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0981527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6609
  0.6609

  free energy =  -0.179832817241E+04  energy without entropy=  -0.179832817234E+04


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




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2371: real time      0.2387
  RMM-DIIS:  cpu time      1.1711: real time      1.1792
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5904: real time      1.6013

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2363496E-03  (-0.2424752E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0980975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8335
  0.8335  0.8335

  free energy =  -0.179832840876E+04  energy without entropy=  -0.179832840869E+04


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




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0828
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      0.7643: real time      0.7695
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1492: real time      1.1569

 eigenvalue-minimisations  :  1034
 total energy-change (2. order) :-0.2040581E-04  (-0.3320547E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0980975 magnetization 

  free energy =  -0.179832842917E+04  energy without entropy=  -0.179832842910E+04


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




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


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6113: real time      0.6146
    FORCOR:  cpu time      0.1036: 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  =     -1798.32842917 eV

  energy  without entropy=    -1798.32842910  energy(sigma->0) =    -1798.32842913
 
 d Force =-0.2938799E-01[-0.677E-01, 0.893E-02]  d Energy =-0.2911758E-01-0.270E-03
 d Force = 0.1349815E+01[ 0.114E+01, 0.156E+01]  d Ewald  = 0.1350046E+01-0.231E-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     4.431665    0.995691
  FORCE total and by dimension   17.245875    4.405526
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.328429  see above
  kinetic energy EKIN   =         8.177723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  211.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150707 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1882: real time      0.2296
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135879.52 KBytes
  max/ min on nodes  :       7018.88       4298.52

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.6490: real time      8.7485


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.9173: real time      2.9385
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0401: real time      3.0622

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1671272E-01  (-0.1169126E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0992869 magnetization 

  free energy =  -0.179831169605E+04  energy without entropy=  -0.179831169593E+04


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




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0206: real time      1.0276
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4359: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1160695E-02  (-0.1200879E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0994360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6475
  0.6475

  free energy =  -0.179831285674E+04  energy without entropy=  -0.179831285663E+04


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




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.1349: real time      1.1434
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5472: real time      1.5585

 eigenvalue-minimisations  :  1681
 total energy-change (2. order) :-0.2026670E-03  (-0.2103199E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0995607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  0.7726  0.7726

  free energy =  -0.179831305941E+04  energy without entropy=  -0.179831305930E+04


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




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      0.7338: real time      0.7388
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0929: real time      1.1010

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1971125E-04  (-0.3140480E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0995607 magnetization 

  free energy =  -0.179831307912E+04  energy without entropy=  -0.179831307901E+04


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




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


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5865: real time      0.5897
    FORCOR:  cpu time      0.1131: real time      0.1135
    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  =     -1798.31307912 eV

  energy  without entropy=    -1798.31307901  energy(sigma->0) =    -1798.31307907
 
 d Force =-0.1559076E-01[-0.533E-01, 0.221E-01]  d Energy =-0.1535005E-01-0.241E-03
 d Force = 0.1505159E+01[ 0.130E+01, 0.171E+01]  d Ewald  = 0.1505298E+01-0.139E-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     4.952511    1.006371
  FORCE total and by dimension   17.430858    4.904516
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.313079  see above
  kinetic energy EKIN   =         8.162536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  211.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150543 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2038: real time      0.2131
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135881.53 KBytes
  max/ min on nodes  :       7019.03       4300.70

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.5092: real time      8.5798


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8335: real time      2.8541
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9569: real time      2.9784

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2288454E-02  (-0.9645701E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1010971 magnetization 

  free energy =  -0.179831534786E+04  energy without entropy=  -0.179831534772E+04


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




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0192: real time      1.0262
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4416

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1046215E-02  (-0.1075780E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1008280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5903
  0.5903

  free energy =  -0.179831639408E+04  energy without entropy=  -0.179831639393E+04


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




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.1365: real time      1.1456
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.5481: real time      1.5597

 eigenvalue-minimisations  :  1634
 total energy-change (2. order) :-0.1664455E-03  (-0.1775531E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1007013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7416
  0.7416  0.7416

  free energy =  -0.179831656052E+04  energy without entropy=  -0.179831656038E+04


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




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2353: real time      0.2367
  RMM-DIIS:  cpu time      0.7069: real time      0.7122
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0705: real time      1.0782

 eigenvalue-minimisations  :   990
 total energy-change (2. order) :-0.1582986E-04  (-0.2734005E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1007013 magnetization 

  free energy =  -0.179831657635E+04  energy without entropy=  -0.179831657621E+04


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




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


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5824: real time      0.5861
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1798.31657635 eV

  energy  without entropy=    -1798.31657621  energy(sigma->0) =    -1798.31657628
 
 d Force = 0.3369835E-02[-0.330E-01, 0.398E-01]  d Energy = 0.3497233E-02-0.127E-03
 d Force = 0.1701256E+01[ 0.151E+01, 0.189E+01]  d Ewald  = 0.1701317E+01-0.615E-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     5.457113    1.019036
  FORCE total and by dimension   17.650215    5.381915
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.316576  see above
  kinetic energy EKIN   =         8.166397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  211.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150180 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1952: real time      0.2016
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135882.65 KBytes
  max/ min on nodes  :       7019.89       4302.27

    ORTHCH:  cpu time      0.2252: real time      0.2264
     LOOP+:  cpu time      8.3645: real time      8.4307


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7241: real time      2.7443
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0730: real time      0.0733
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8711: real time      2.8922

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.2819041E-01  (-0.1213687E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1019967 magnetization 

  free energy =  -0.179834475093E+04  energy without entropy=  -0.179834475076E+04


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




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0809
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2807: real time      0.2823
  RMM-DIIS:  cpu time      1.0160: real time      1.0237
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4986: real time      1.5091

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1132384E-02  (-0.1170262E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1020973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5626
  0.5626

  free energy =  -0.179834588332E+04  energy without entropy=  -0.179834588315E+04


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




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.1719: real time      1.1801
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5794: real time      1.5904

 eigenvalue-minimisations  :  1658
 total energy-change (2. order) :-0.1887743E-03  (-0.1981551E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1022159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  0.7860  0.7860

  free energy =  -0.179834607209E+04  energy without entropy=  -0.179834607192E+04


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




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0634
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      0.7332: real time      0.7386
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0912: real time      1.1031

 eigenvalue-minimisations  :  1034
 total energy-change (2. order) :-0.1591791E-04  (-0.3089185E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1022159 magnetization 

  free energy =  -0.179834608801E+04  energy without entropy=  -0.179834608784E+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      0.5845: real time      0.5877
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1798.34608801 eV

  energy  without entropy=    -1798.34608784  energy(sigma->0) =    -1798.34608792
 
 d Force = 0.2944364E-01[-0.507E-02, 0.640E-01]  d Energy = 0.2951165E-01-0.680E-04
 d Force = 0.1934027E+01[ 0.175E+01, 0.212E+01]  d Ewald  = 0.1934028E+01-0.428E-06


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


    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     5.908334    1.031515
  FORCE total and by dimension   17.866362    5.803042
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.346088  see above
  kinetic energy EKIN   =         8.196342
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149746 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1972: real time      0.2030
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135888.66 KBytes
  max/ min on nodes  :       7020.10       4301.26

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.3900: real time      8.4603


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7144: real time      2.7336
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8382: real time      2.8584

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.6174781E-01  (-0.1315112E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1033427 magnetization 

  free energy =  -0.179840781990E+04  energy without entropy=  -0.179840781973E+04


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




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0880
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.0872: real time      1.0948
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5252: real time      1.5364

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1312837E-02  (-0.1354300E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1032521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5669
  0.5669

  free energy =  -0.179840913274E+04  energy without entropy=  -0.179840913257E+04


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




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.1716: real time      1.1813
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5837: real time      1.5961

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.2760876E-03  (-0.2784975E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1032686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  0.7899  0.7899

  free energy =  -0.179840940882E+04  energy without entropy=  -0.179840940865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2285: real time      0.2303
  RMM-DIIS:  cpu time      0.8260: real time      0.8316
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1832: real time      1.1914

 eigenvalue-minimisations  :  1074
 total energy-change (2. order) :-0.2322164E-04  (-0.3771206E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1032686 magnetization 

  free energy =  -0.179840943204E+04  energy without entropy=  -0.179840943187E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0381: real time      0.0387
    FORNL :  cpu time      0.5821: real time      0.5854
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1798.40943204 eV

  energy  without entropy=    -1798.40943187  energy(sigma->0) =    -1798.40943196
 
 d Force = 0.6327343E-01[ 0.306E-01, 0.959E-01]  d Energy = 0.6334404E-01-0.706E-04
 d Force = 0.2194466E+01[ 0.201E+01, 0.238E+01]  d Ewald  = 0.2194437E+01 0.297E-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     6.262601    1.040750
  FORCE total and by dimension   18.026318    6.126469
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.409432  see above
  kinetic energy EKIN   =         8.260017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149415 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1914: real time      0.2009
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135889.15 KBytes
  max/ min on nodes  :       7020.54       4303.04

    ORTHCH:  cpu time      0.2266: real time      0.2279
     LOOP+:  cpu time      8.4729: real time      8.5446


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7312: real time      2.7496
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8567: real time      2.8762

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1022504E+00  (-0.1321566E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1037347 magnetization 

  free energy =  -0.179851165922E+04  energy without entropy=  -0.179851165907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0740: real time      1.0816
    ORTHCH:  cpu time      0.0549: real time      0.0553
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4897: real time      1.4999

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1176454E-02  (-0.1213397E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1041011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5922
  0.5922

  free energy =  -0.179851283567E+04  energy without entropy=  -0.179851283552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.1288: real time      1.1373
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5407: real time      1.5517

 eigenvalue-minimisations  :  1663
 total energy-change (2. order) :-0.2227202E-03  (-0.2239119E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1043925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  0.7741  0.7741

  free energy =  -0.179851305839E+04  energy without entropy=  -0.179851305824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.7599: real time      0.7664
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1171: real time      1.1259

 eigenvalue-minimisations  :  1042
 total energy-change (2. order) :-0.2373428E-04  (-0.3402725E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1043925 magnetization 

  free energy =  -0.179851308213E+04  energy without entropy=  -0.179851308198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5870: real time      0.5903
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1798.51308213 eV

  energy  without entropy=    -1798.51308198  energy(sigma->0) =    -1798.51308205
 
 d Force = 0.1035943E+00[ 0.724E-01, 0.135E+00]  d Energy = 0.1036501E+00-0.558E-04
 d Force = 0.2468268E+01[ 0.228E+01, 0.265E+01]  d Ewald  = 0.2468254E+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     6.473844    1.043447
  FORCE total and by dimension   18.073027    6.307473
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.513082  see above
  kinetic energy EKIN   =         8.363800
  kin. lattice  EKIN_LAT=         0.000000  (temperature  216.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149282 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.1964: real time      0.2021
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135897.38 KBytes
  max/ min on nodes  :       7020.29       4304.93

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.3560: real time      8.4227


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0583
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9310: real time      2.9515
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0558: real time      3.0771

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.1457661E+00  (-0.1145211E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1046352 magnetization 

  free energy =  -0.179865882451E+04  energy without entropy=  -0.179865882439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      1.0248: real time      1.0319
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.4373: real time      1.4473

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1040207E-02  (-0.1063155E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1047514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5882
  0.5882

  free energy =  -0.179865986472E+04  energy without entropy=  -0.179865986460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2324: real time      0.2358
  RMM-DIIS:  cpu time      1.1211: real time      1.1299
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5336: real time      1.5468

 eigenvalue-minimisations  :  1638
 total energy-change (2. order) :-0.1871652E-03  (-0.1926776E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1048812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606  0.6606

  free energy =  -0.179866005189E+04  energy without entropy=  -0.179866005176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2314
  RMM-DIIS:  cpu time      0.7203: real time      0.7255
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0789: real time      1.0867

 eigenvalue-minimisations  :   994
 total energy-change (2. order) :-0.1923848E-04  (-0.2725415E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1048812 magnetization 

  free energy =  -0.179866007112E+04  energy without entropy=  -0.179866007100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6199: real time      0.6233
    FORCOR:  cpu time      0.1281: real time      0.1286
    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  =     -1798.66007112 eV

  energy  without entropy=    -1798.66007100  energy(sigma->0) =    -1798.66007106
 
 d Force = 0.1469804E+00[ 0.116E+00, 0.178E+00]  d Energy = 0.1469890E+00-0.861E-05
 d Force = 0.2736577E+01[ 0.255E+01, 0.292E+01]  d Ewald  = 0.2736594E+01-0.167E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1031: real time      0.1039


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.519563    1.037748
  FORCE total and by dimension   17.974317    6.322015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.660071  see above
  kinetic energy EKIN   =         8.510683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  220.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149388 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.996
    WAVPRE:  cpu time      0.1965: real time      0.2026
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135895.27 KBytes
  max/ min on nodes  :       7020.48       4305.91

    ORTHCH:  cpu time      0.2548: real time      0.2563
     LOOP+:  cpu time      8.5811: real time      8.6505


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      3.3139: real time      3.3353
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.4392: real time      3.4616

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1873399E+00  (-0.9819748E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1037696 magnetization 

  free energy =  -0.179884739177E+04  energy without entropy=  -0.179884739167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0217: real time      1.0291
    ORTHCH:  cpu time      0.0568: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1066637E-02  (-0.1086642E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1046014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5676
  0.5676

  free energy =  -0.179884845840E+04  energy without entropy=  -0.179884845831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.1581: real time      1.1669
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5683: real time      1.5795

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2367780E-03  (-0.2409568E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1051833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  0.6078  0.6078

  free energy =  -0.179884869518E+04  energy without entropy=  -0.179884869509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0824
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.7299: real time      0.7350
    ORTHCH:  cpu time      0.0567: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1095: real time      1.1175

 eigenvalue-minimisations  :  1014
 total energy-change (2. order) :-0.2190767E-04  (-0.2860475E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1051833 magnetization 

  free energy =  -0.179884871709E+04  energy without entropy=  -0.179884871700E+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      0.6814: real time      0.6862
    FORCOR:  cpu time      0.1283: real time      0.1292
    FORHAR:  cpu time      0.0623: real time      0.0625
    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  =     -1798.84871709 eV

  energy  without entropy=    -1798.84871700  energy(sigma->0) =    -1798.84871704
 
 d Force = 0.1885644E+00[ 0.156E+00, 0.221E+00]  d Energy = 0.1886460E+00-0.815E-04
 d Force = 0.2978052E+01[ 0.278E+01, 0.318E+01]  d Ewald  = 0.2978105E+01-0.533E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0868: 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     6.387505    1.022664
  FORCE total and by dimension   17.713058    6.156440
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.848717  see above
  kinetic energy EKIN   =         8.698842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  225.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.149876 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.989
    WAVPRE:  cpu time      0.2115: real time      0.2667
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135898.62 KBytes
  max/ min on nodes  :       7022.18       4307.58

    ORTHCH:  cpu time      0.2613: real time      0.2637
     LOOP+:  cpu time      9.1073: real time      9.2269


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0654
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time      3.0550: real time      3.0786
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0633: real time      0.0636
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1993: real time      3.2241

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2220293E+00  (-0.1371695E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1039878 magnetization 

  free energy =  -0.179907072453E+04  energy without entropy=  -0.179907072447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0629
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.2770: real time      0.2797
  RMM-DIIS:  cpu time      1.2206: real time      1.2321
    ORTHCH:  cpu time      0.0656: real time      0.0661
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0681: real time      0.0689
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7105: real time      1.7268

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1122562E-02  (-0.1156287E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1044372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5897
  0.5897

  free energy =  -0.179907184709E+04  energy without entropy=  -0.179907184703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0665
    SETDIJ:  cpu time      0.0145: real time      0.0146
    EDDIAG:  cpu time      0.2825: real time      0.2849
  RMM-DIIS:  cpu time      1.3895: real time      1.4024
    ORTHCH:  cpu time      0.0633: real time      0.0637
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0676: real time      0.0680
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8857: real time      1.9026

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) :-0.2358322E-03  (-0.2394587E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1046336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247  0.7247

  free energy =  -0.179907208292E+04  energy without entropy=  -0.179907208286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0772
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2732: real time      0.2754
  RMM-DIIS:  cpu time      0.9317: real time      0.9407
    ORTHCH:  cpu time      0.0671: real time      0.0677
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3626: real time      1.3757

 eigenvalue-minimisations  :  1028
 total energy-change (2. order) :-0.2210314E-04  (-0.3151677E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1046336 magnetization 

  free energy =  -0.179907210503E+04  energy without entropy=  -0.179907210496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0692: real time      0.0696
    FORLOC:  cpu time      0.0493: real time      0.0495
    FORNL :  cpu time      0.7259: real time      0.7344
    FORCOR:  cpu time      0.1233: real time      0.1242
    FORHAR:  cpu time      0.0643: real time      0.0646
    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  =     -1799.07210503 eV

  energy  without entropy=    -1799.07210496  energy(sigma->0) =    -1799.07210499
 
 d Force = 0.2233007E+00[ 0.189E+00, 0.258E+00]  d Energy = 0.2233879E+00-0.872E-04
 d Force = 0.3172229E+01[ 0.296E+01, 0.338E+01]  d Ewald  = 0.3172296E+01-0.668E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0947


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.094196    0.999197
  FORCE total and by dimension   17.306598    5.824581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.072105  see above
  kinetic energy EKIN   =         8.921472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.150633 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   216.473
 mean temperature <T/S>/<1/S>  :   216.473

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.983
    WAVPRE:  cpu time      0.2331: real time      0.2456
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135896.59 KBytes
  max/ min on nodes  :       7021.56       4310.05

    ORTHCH:  cpu time      0.2741: real time      0.2767
     LOOP+:  cpu time      9.8281: real time      9.9285


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0661
    SETDIJ:  cpu time      0.0145: real time      0.0147
     EDDAV:  cpu time      3.5506: real time      3.5850
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0681: real time      0.0685
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7014: real time      3.7374

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2451972E+00  (-0.1606268E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1022818 magnetization 

  free energy =  -0.179931728011E+04  energy without entropy=  -0.179931728007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0148: real time      0.0151
    EDDIAG:  cpu time      0.2831: real time      0.2857
  RMM-DIIS:  cpu time      1.2346: real time      1.2485
    ORTHCH:  cpu time      0.0667: real time      0.0677
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0696: real time      0.0701
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7363: real time      1.7553

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1230020E-02  (-0.1267370E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1035221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6537
  0.6537

  free energy =  -0.179931851013E+04  energy without entropy=  -0.179931851009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0822
    SETDIJ:  cpu time      0.0147: real time      0.0147
    EDDIAG:  cpu time      0.2817: real time      0.2844
  RMM-DIIS:  cpu time      1.3840: real time      1.3957
    ORTHCH:  cpu time      0.0662: real time      0.0668
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0675: real time      0.0680
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8969: real time      1.9136

 eigenvalue-minimisations  :  1679
 total energy-change (2. order) :-0.2225837E-03  (-0.2260726E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1041195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  0.7719  0.7719

  free energy =  -0.179931873272E+04  energy without entropy=  -0.179931873268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0673
    SETDIJ:  cpu time      0.0147: real time      0.0148
    EDDIAG:  cpu time      0.2834: real time      0.2862
  RMM-DIIS:  cpu time      0.8380: real time      0.8443
    ORTHCH:  cpu time      0.0609: real time      0.0613
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2642: real time      1.2745

 eigenvalue-minimisations  :  1035
 total energy-change (2. order) :-0.2479236E-04  (-0.3226198E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1041195 magnetization 

  free energy =  -0.179931875751E+04  energy without entropy=  -0.179931875747E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0651: real time      0.0654
    FORLOC:  cpu time      0.0456: real time      0.0458
    FORNL :  cpu time      0.6701: real time      0.6742
    FORCOR:  cpu time      0.1235: real time      0.1240
    FORHAR:  cpu time      0.0717: real time      0.0720
    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  =     -1799.31875751 eV

  energy  without entropy=    -1799.31875747  energy(sigma->0) =    -1799.31875749
 
 d Force = 0.2465803E+00[ 0.208E+00, 0.285E+00]  d Energy = 0.2466525E+00-0.722E-04
 d Force = 0.3302508E+01[ 0.308E+01, 0.353E+01]  d Ewald  = 0.3302558E+01-0.500E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0799: 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     5.666570    0.969775
  FORCE total and by dimension   16.796995    5.346942
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.318758  see above
  kinetic energy EKIN   =         9.167222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.151535 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.979
    WAVPRE:  cpu time      0.2058: real time      0.2125
    FEWALD:  cpu time      0.0270: real time      0.0271

 real space projection operators:
  total allocation   :     135896.98 KBytes
  max/ min on nodes  :       7021.81       4313.41

    ORTHCH:  cpu time      0.2416: real time      0.2431
     LOOP+:  cpu time     10.1533: real time     10.2549


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0618
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time      2.9415: real time      2.9627
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0714: real time      3.0939

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2540336E+00  (-0.1369229E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1013404 magnetization 

  free energy =  -0.179957276627E+04  energy without entropy=  -0.179957276624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0840
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.0300: real time      1.0371
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4651: real time      1.4776

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1444840E-02  (-0.1474661E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1023777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5998
  0.5998

  free energy =  -0.179957421111E+04  energy without entropy=  -0.179957421108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.2026: real time      1.2110
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6164: real time      1.6276

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3063902E-03  (-0.3129878E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1029381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6446
  0.6446  0.6446

  free energy =  -0.179957451750E+04  energy without entropy=  -0.179957451747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      0.7592: real time      0.7645
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1189: real time      1.1269

 eigenvalue-minimisations  :  1052
 total energy-change (2. order) :-0.2565703E-04  (-0.3490640E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1029381 magnetization 

  free energy =  -0.179957454316E+04  energy without entropy=  -0.179957454313E+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      0.5857: real time      0.5891
    FORCOR:  cpu time      0.1002: real time      0.1007
    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  =     -1799.57454316 eV

  energy  without entropy=    -1799.57454313  energy(sigma->0) =    -1799.57454315
 
 d Force = 0.2557149E+00[ 0.214E+00, 0.298E+00]  d Energy = 0.2557857E+00-0.708E-04
 d Force = 0.3359016E+01[ 0.311E+01, 0.360E+01]  d Ewald  = 0.3359013E+01 0.242E-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     5.152962    0.938085
  FORCE total and by dimension   16.248114    4.763939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.574543  see above
  kinetic energy EKIN   =         9.422075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152468 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.979
    WAVPRE:  cpu time      0.1952: real time      0.2015
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135899.45 KBytes
  max/ min on nodes  :       7019.64       4316.13

    ORTHCH:  cpu time      0.2408: real time      0.2422
     LOOP+:  cpu time      8.6393: real time      8.7103


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0766
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time      2.9305: real time      2.9513
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0757: real time      3.0975

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.2488525E+00  (-0.1753729E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0995806 magnetization 

  free energy =  -0.179982337002E+04  energy without entropy=  -0.179982337000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0798
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0242: real time      1.0313
    ORTHCH:  cpu time      0.0573: real time      0.0578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4561: real time      1.4662

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1528510E-02  (-0.1553243E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1009460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5292
  0.5292

  free energy =  -0.179982489853E+04  energy without entropy=  -0.179982489851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.1833: real time      1.1917
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5960: real time      1.6071

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.3052011E-03  (-0.3119359E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1016872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483  0.6483

  free energy =  -0.179982520373E+04  energy without entropy=  -0.179982520371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2905: real time      0.2922
  RMM-DIIS:  cpu time      0.7686: real time      0.7739
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1882: real time      1.1960

 eigenvalue-minimisations  :  1069
 total energy-change (2. order) :-0.2931026E-04  (-0.3792827E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1016872 magnetization 

  free energy =  -0.179982523304E+04  energy without entropy=  -0.179982523302E+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      0.5874: real time      0.5906
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1799.82523304 eV

  energy  without entropy=    -1799.82523302  energy(sigma->0) =    -1799.82523303
 
 d Force = 0.2505501E+00[ 0.205E+00, 0.296E+00]  d Energy = 0.2506899E+00-0.140E-03
 d Force = 0.3339408E+01[ 0.308E+01, 0.360E+01]  d Ewald  = 0.3339319E+01 0.892E-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     4.610253    0.907718
  FORCE total and by dimension   15.722140    4.127497
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.825233  see above
  kinetic energy EKIN   =         9.671847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.153386 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.983
    WAVPRE:  cpu time      0.1944: real time      0.2010
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135900.82 KBytes
  max/ min on nodes  :       7017.62       4317.88

    ORTHCH:  cpu time      0.2598: real time      0.2612
     LOOP+:  cpu time      8.7043: real time      8.7713


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0711: real time      0.0717
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time      2.9137: real time      2.9342
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0533: real time      3.0747

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2309021E+00  (-0.2008325E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0985057 magnetization 

  free energy =  -0.180005610581E+04  energy without entropy=  -0.180005610580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0219: real time      1.0289
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4337: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1633923E-02  (-0.1682585E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0997220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5424
  0.5424

  free energy =  -0.180005773973E+04  energy without entropy=  -0.180005773972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2301
  RMM-DIIS:  cpu time      1.1745: real time      1.1826
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5861: real time      1.5967

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.2796337E-03  (-0.2884193E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1002280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  0.7687  0.7687

  free energy =  -0.180005801937E+04  energy without entropy=  -0.180005801935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.7831: real time      0.7886
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1394: real time      1.1471

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.2487565E-04  (-0.4099417E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1002280 magnetization 

  free energy =  -0.180005804424E+04  energy without entropy=  -0.180005804423E+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      0.5821: real time      0.5853
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1800.05804424 eV

  energy  without entropy=    -1800.05804423  energy(sigma->0) =    -1800.05804424
 
 d Force = 0.2327563E+00[ 0.184E+00, 0.281E+00]  d Energy = 0.2328112E+00-0.550E-04
 d Force = 0.3248931E+01[ 0.297E+01, 0.353E+01]  d Ewald  = 0.3248752E+01 0.179E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     4.075681    0.881594
  FORCE total and by dimension   15.269650    3.465036
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.058044  see above
  kinetic energy EKIN   =         9.903994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154050 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.1862: real time      0.2272
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135904.39 KBytes
  max/ min on nodes  :       7018.32       4318.04

    ORTHCH:  cpu time      0.2242: real time      0.2278
     LOOP+:  cpu time      8.5497: real time      8.6710


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8066: real time      2.8272
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9310: real time      2.9525

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2034549E+00  (-0.1484911E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0968296 magnetization 

  free energy =  -0.180026147427E+04  energy without entropy=  -0.180026147426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0758: real time      1.0852
    ORTHCH:  cpu time      0.0764: real time      0.0772
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5094: real time      1.5229

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1616812E-02  (-0.1661800E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0982117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6052
  0.6052

  free energy =  -0.180026309108E+04  energy without entropy=  -0.180026309108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.2174: real time      1.2262
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6296: real time      1.6412

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.2699868E-03  (-0.2796494E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0988538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  0.8057  0.8057

  free energy =  -0.180026336107E+04  energy without entropy=  -0.180026336106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.7724: real time      0.7781
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1287: real time      1.1366

 eigenvalue-minimisations  :  1075
 total energy-change (2. order) :-0.2644557E-04  (-0.3860099E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0988538 magnetization 

  free energy =  -0.180026338752E+04  energy without entropy=  -0.180026338751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5869: real time      0.5903
    FORCOR:  cpu time      0.1018: real time      0.1023
    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  =     -1800.26338752 eV

  energy  without entropy=    -1800.26338751  energy(sigma->0) =    -1800.26338751
 
 d Force = 0.2053110E+00[ 0.155E+00, 0.256E+00]  d Energy = 0.2053433E+00-0.323E-04
 d Force = 0.3098310E+01[ 0.281E+01, 0.339E+01]  d Ewald  = 0.3098054E+01 0.256E-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     3.793365    0.861981
  FORCE total and by dimension   14.929946    3.173557
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.263388  see above
  kinetic energy EKIN   =        10.108907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154481 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1873: real time      0.2281
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135902.81 KBytes
  max/ min on nodes  :       7015.78       4318.35

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.5412: real time      8.6466


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8146: real time      2.8359
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9393: real time      2.9616

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1698211E+00  (-0.1533133E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0961164 magnetization 

  free energy =  -0.180043318219E+04  energy without entropy=  -0.180043318219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0855
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      1.0747: real time      1.0822
    ORTHCH:  cpu time      0.0564: 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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5154: real time      1.5256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1774125E-02  (-0.1820667E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0969100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6634
  0.6634

  free energy =  -0.180043495632E+04  energy without entropy=  -0.180043495631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      1.1878: real time      1.1969
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6040: real time      1.6160

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.3216649E-03  (-0.3311363E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0972626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7377
  0.7377  0.7377

  free energy =  -0.180043527798E+04  energy without entropy=  -0.180043527798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8764: real time      0.8822
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2340: real time      1.2422

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.3264818E-04  (-0.4328141E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0972626 magnetization 

  free energy =  -0.180043531063E+04  energy without entropy=  -0.180043531063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5861
    FORCOR:  cpu time      0.1008: real time      0.1046
    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  =     -1800.43531063 eV

  energy  without entropy=    -1800.43531063  energy(sigma->0) =    -1800.43531063
 
 d Force = 0.1717820E+00[ 0.120E+00, 0.223E+00]  d Energy = 0.1719231E+00-0.141E-03
 d Force = 0.2901627E+01[ 0.261E+01, 0.320E+01]  d Ewald  = 0.2901329E+01 0.298E-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     3.726801    0.849299
  FORCE total and by dimension   14.710288    3.179564
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.435311  see above
  kinetic energy EKIN   =        10.280501
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154810 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.1877: real time      0.2211
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135904.54 KBytes
  max/ min on nodes  :       7014.66       4320.48

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.6332: real time      8.7332


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7597: real time      2.7787
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8837: real time      2.9036

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1338359E+00  (-0.2117430E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0946837 magnetization 

  free energy =  -0.180056911387E+04  energy without entropy=  -0.180056911386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0687: real time      1.0781
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4810: real time      1.4929

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1788155E-02  (-0.1826296E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0954726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6223
  0.6223

  free energy =  -0.180057090202E+04  energy without entropy=  -0.180057090202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.1528: real time      1.1610
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5665: real time      1.5782

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) :-0.2672900E-03  (-0.2786716E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0958470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6527
  0.6527  0.6527

  free energy =  -0.180057116931E+04  energy without entropy=  -0.180057116931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      0.8349: real time      0.8484
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1951: real time      1.2110

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.3556004E-04  (-0.4389288E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0958470 magnetization 

  free energy =  -0.180057120487E+04  energy without entropy=  -0.180057120487E+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      0.5863: real time      0.5895
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1800.57120487 eV

  energy  without entropy=    -1800.57120487  energy(sigma->0) =    -1800.57120487
 
 d Force = 0.1357982E+00[ 0.843E-01, 0.187E+00]  d Energy = 0.1358942E+00-0.960E-04
 d Force = 0.2673622E+01[ 0.238E+01, 0.297E+01]  d Ewald  = 0.2673314E+01 0.308E-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     3.659550    0.843387
  FORCE total and by dimension   14.607889    3.115123
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.571205  see above
  kinetic energy EKIN   =        10.416294
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154910 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.013
    WAVPRE:  cpu time      0.1933: real time      0.2001
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135906.14 KBytes
  max/ min on nodes  :       7012.84       4323.48

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.4761: real time      8.5526


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8344: real time      2.8550
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9573: real time      2.9788

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.9809969E-01  (-0.1710265E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0937206 magnetization 

  free energy =  -0.180066926900E+04  energy without entropy=  -0.180066926900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0175: real time      1.0243
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4419

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1855786E-02  (-0.1889742E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0941416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5089
  0.5089

  free energy =  -0.180067112479E+04  energy without entropy=  -0.180067112479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0613
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.1844: real time      1.1932
    ORTHCH:  cpu time      0.0555: real time      0.0559
       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      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5971: real time      1.6091

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3116114E-03  (-0.3218962E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0942901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5960
  0.5960  0.5960

  free energy =  -0.180067143640E+04  energy without entropy=  -0.180067143640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.7874: real time      0.7930
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1474: real time      1.1554

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.3346480E-04  (-0.4381602E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0942901 magnetization 

  free energy =  -0.180067146987E+04  energy without entropy=  -0.180067146987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0712: real time      0.0715
    FORLOC:  cpu time      0.0583: real time      0.0585
    FORNL :  cpu time      0.6295: real time      0.6331
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0618: real time      0.0620
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.67146987 eV

  energy  without entropy=    -1800.67146987  energy(sigma->0) =    -1800.67146987
 
 d Force = 0.1001309E+00[ 0.490E-01, 0.151E+00]  d Energy = 0.1002650E+00-0.134E-03
 d Force = 0.2428208E+01[ 0.213E+01, 0.273E+01]  d Ewald  = 0.2427949E+01 0.259E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0834: 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     3.836732    0.842772
  FORCE total and by dimension   14.597231    2.987127
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.671470  see above
  kinetic energy EKIN   =        10.516555
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154915 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.1952: real time      0.2032
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135906.55 KBytes
  max/ min on nodes  :       7011.16       4325.30

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5854: real time      8.6550


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8393: real time      2.8587
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9636: real time      2.9839

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6458972E-01  (-0.2085152E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0921435 magnetization 

  free energy =  -0.180073602613E+04  energy without entropy=  -0.180073602612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0824
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0211: real time      1.0283
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4505: real time      1.4640

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2030832E-02  (-0.2076948E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0925783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4906
  0.4906

  free energy =  -0.180073805696E+04  energy without entropy=  -0.180073805696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   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      0.2343
  RMM-DIIS:  cpu time      1.1761: real time      1.1847
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5891: real time      1.6002

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.3475568E-03  (-0.3531334E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0928466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7262
  0.7262  0.7262

  free energy =  -0.180073840451E+04  energy without entropy=  -0.180073840451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.8176: real time      0.8234
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.1768: real time      1.1849

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.3425082E-04  (-0.5082252E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0928466 magnetization 

  free energy =  -0.180073843877E+04  energy without entropy=  -0.180073843876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5851: real time      0.5884
    FORCOR:  cpu time      0.1352: real time      0.1357
    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  =     -1800.73843877 eV

  energy  without entropy=    -1800.73843876  energy(sigma->0) =    -1800.73843876
 
 d Force = 0.6667865E-01[ 0.164E-01, 0.117E+00]  d Energy = 0.6696890E-01-0.290E-03
 d Force = 0.2176986E+01[ 0.188E+01, 0.247E+01]  d Ewald  = 0.2176798E+01 0.188E-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     4.222872    0.845954
  FORCE total and by dimension   14.652359    2.872263
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.738439  see above
  kinetic energy EKIN   =        10.583450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154989 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.013
    WAVPRE:  cpu time      0.2124: real time      0.2201
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135910.06 KBytes
  max/ min on nodes  :       7009.84       4327.41

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.5818: real time      8.6513


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      3.0351: real time      3.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1591: real time      3.1822

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) :-0.3427731E-01  (-0.1875164E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0913059 magnetization 

  free energy =  -0.180077268182E+04  energy without entropy=  -0.180077268182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0840
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.0207: real time      1.0278
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4532: real time      1.4629

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1947527E-02  (-0.2010935E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0913209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5843
  0.5843

  free energy =  -0.180077462935E+04  energy without entropy=  -0.180077462935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2345: real time      0.2359
  RMM-DIIS:  cpu time      1.2201: real time      1.2290
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.6350: real time      1.6464

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3577626E-03  (-0.3662795E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0912780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7417
  0.7417  0.7417

  free energy =  -0.180077498711E+04  energy without entropy=  -0.180077498711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      0.7992: real time      0.8048
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1575: real time      1.1653

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.3102950E-04  (-0.4747160E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0912780 magnetization 

  free energy =  -0.180077501814E+04  energy without entropy=  -0.180077501814E+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      0.6462: real time      0.6505
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0502: real time      0.0535
    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  =     -1800.77501814 eV

  energy  without entropy=    -1800.77501814  energy(sigma->0) =    -1800.77501814
 
 d Force = 0.3627094E-01[-0.136E-01, 0.861E-01]  d Energy = 0.3657937E-01-0.308E-03
 d Force = 0.1929128E+01[ 0.164E+01, 0.222E+01]  d Ewald  = 0.1929026E+01 0.102E-03


--------------------------------------------------------------------------------------------------------


    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     4.516382    0.851675
  FORCE total and by dimension   14.751445    3.326507
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.775018  see above
  kinetic energy EKIN   =        10.619986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155032 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   260.527
 mean temperature <T/S>/<1/S>  :   260.527

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.1954: real time      0.2320
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135910.62 KBytes
  max/ min on nodes  :       7008.27       4328.66

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.8184: real time      8.9215


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.9110: real time      2.9316
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0394: real time      3.0609

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.7436635E-02  (-0.1949145E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0901060 magnetization 

  free energy =  -0.180078242374E+04  energy without entropy=  -0.180078242374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.0197: real time      1.0267
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4405

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1861383E-02  (-0.1905929E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0899631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439

  free energy =  -0.180078428513E+04  energy without entropy=  -0.180078428513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.1655: real time      1.1745
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.5743: real time      1.5858

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.3014572E-03  (-0.3109828E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0898907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6682
  0.6682  0.6682

  free energy =  -0.180078458658E+04  energy without entropy=  -0.180078458658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      0.8234: real time      0.8292
    ORTHCH:  cpu time      0.0563: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1808: real time      1.1895

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.3677730E-04  (-0.4733823E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0898907 magnetization 

  free energy =  -0.180078462336E+04  energy without entropy=  -0.180078462336E+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      0.5860: real time      0.5892
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1800.78462336 eV

  energy  without entropy=    -1800.78462336  energy(sigma->0) =    -1800.78462336
 
 d Force = 0.9273463E-02[-0.397E-01, 0.583E-01]  d Energy = 0.9605223E-02-0.332E-03
 d Force = 0.1691698E+01[ 0.141E+01, 0.198E+01]  d Ewald  = 0.1691681E+01 0.168E-04


--------------------------------------------------------------------------------------------------------


    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     4.701483    0.859086
  FORCE total and by dimension   14.879809    3.714534
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.784623  see above
  kinetic energy EKIN   =        10.629557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155067 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.1938: real time      0.2002
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135908.73 KBytes
  max/ min on nodes  :       7006.69       4330.01

    ORTHCH:  cpu time      0.2226: real time      0.2241
     LOOP+:  cpu time      8.5707: real time      8.6390


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      3.1936: real time      3.2190
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0591: real time      0.0595
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.3281: real time      3.3545

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1613551E-01  (-0.1967031E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0887931 magnetization 

  free energy =  -0.180076845107E+04  energy without entropy=  -0.180076845107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0640
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.3126: real time      0.3167
  RMM-DIIS:  cpu time      1.0643: real time      1.0721
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5673: real time      1.5810

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1776393E-02  (-0.1817496E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0885904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428

  free energy =  -0.180077022747E+04  energy without entropy=  -0.180077022747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2381: real time      0.2396
  RMM-DIIS:  cpu time      1.1807: real time      1.1893
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6024: real time      1.6138

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.2824402E-03  (-0.2900544E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0884439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6336
  0.6336  0.6336

  free energy =  -0.180077050991E+04  energy without entropy=  -0.180077050991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8149: real time      0.8209
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1762: real time      1.1846

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.3581092E-04  (-0.4436199E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0884439 magnetization 

  free energy =  -0.180077054572E+04  energy without entropy=  -0.180077054572E+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      0.5851: real time      0.5885
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0507: 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  =     -1800.77054572 eV

  energy  without entropy=    -1800.77054572  energy(sigma->0) =    -1800.77054572
 
 d Force =-0.1443681E-01[-0.634E-01, 0.345E-01]  d Energy =-0.1407764E-01-0.359E-03
 d Force = 0.1470797E+01[ 0.119E+01, 0.175E+01]  d Ewald  = 0.1470840E+01-0.426E-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     4.782552    0.868211
  FORCE total and by dimension   15.037862    4.039868
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.770546  see above
  kinetic energy EKIN   =        10.615456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155090 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.1972: real time      0.2041
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135920.02 KBytes
  max/ min on nodes  :       7006.13       4330.62

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      9.0280: real time      9.1059


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8839: real time      2.9038
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0085: real time      3.0296

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3664995E-01  (-0.1576538E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0868795 magnetization 

  free energy =  -0.180073385996E+04  energy without entropy=  -0.180073385996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0198: real time      1.0273
    ORTHCH:  cpu time      0.0565: 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      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4589: real time      1.4690

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1873120E-02  (-0.1919497E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0869674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5887
  0.5887

  free energy =  -0.180073573308E+04  energy without entropy=  -0.180073573308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   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      0.2317
  RMM-DIIS:  cpu time      1.2597: real time      1.2704
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6693: real time      1.6826

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3987454E-03  (-0.4034581E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0870423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7073
  0.7073  0.7073

  free energy =  -0.180073613182E+04  energy without entropy=  -0.180073613182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2299: real time      0.2319
  RMM-DIIS:  cpu time      0.7989: real time      0.8046
    ORTHCH:  cpu time      0.0550: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.1566: real time      1.1653

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.3415869E-04  (-0.4607474E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0870423 magnetization 

  free energy =  -0.180073616598E+04  energy without entropy=  -0.180073616598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5857: real time      0.5890
    FORCOR:  cpu time      0.1016: real time      0.1019
    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  =     -1800.73616598 eV

  energy  without entropy=    -1800.73616598  energy(sigma->0) =    -1800.73616598
 
 d Force =-0.3480595E-01[-0.832E-01, 0.136E-01]  d Energy =-0.3437974E-01-0.426E-03
 d Force = 0.1272442E+01[ 0.100E+01, 0.154E+01]  d Ewald  = 0.1272500E+01-0.586E-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     4.782525    0.879603
  FORCE total and by dimension   15.235165    4.304811
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.736166  see above
  kinetic energy EKIN   =        10.581051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155115 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1874: real time      0.2235
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135916.11 KBytes
  max/ min on nodes  :       7004.60       4331.50

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.6355: real time      8.7338


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8216: real time      2.8413
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9469: real time      2.9675

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5255208E-01  (-0.2172978E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0858811 magnetization 

  free energy =  -0.180068357974E+04  energy without entropy=  -0.180068357974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2354: real time      0.2370
  RMM-DIIS:  cpu time      1.0255: real time      1.0326
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4433: real time      1.4531

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1836035E-02  (-0.1903584E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0856596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6163
  0.6163

  free energy =  -0.180068541577E+04  energy without entropy=  -0.180068541577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      1.2529: real time      1.2617
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6706: real time      1.6827

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3856148E-03  (-0.3916895E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0854770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  0.7980  0.7980

  free energy =  -0.180068580139E+04  energy without entropy=  -0.180068580139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      0.8138: real time      0.8194
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1759: real time      1.1838

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.3085868E-04  (-0.4901201E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0854770 magnetization 

  free energy =  -0.180068583225E+04  energy without entropy=  -0.180068583225E+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      0.5842: real time      0.5874
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1800.68583225 eV

  energy  without entropy=    -1800.68583225  energy(sigma->0) =    -1800.68583225
 
 d Force =-0.5074715E-01[-0.985E-01,-0.304E-02]  d Energy =-0.5033373E-01-0.413E-03
 d Force = 0.1103179E+01[ 0.842E+00, 0.136E+01]  d Ewald  = 0.1103206E+01-0.269E-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     4.749860    0.894250
  FORCE total and by dimension   15.488858    4.517963
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.685832  see above
  kinetic energy EKIN   =        10.530808
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155024 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1963: real time      0.2019
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135915.09 KBytes
  max/ min on nodes  :       7003.13       4333.55

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.5877: real time      8.6533


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7754: real time      2.7947
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9010: real time      2.9212

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6259357E-01  (-0.2316768E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0844499 magnetization 

  free energy =  -0.180062320782E+04  energy without entropy=  -0.180062320782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0225: real time      1.0305
    ORTHCH:  cpu time      0.0566: 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      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1784540E-02  (-0.1843914E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0842741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6239
  0.6239

  free energy =  -0.180062499236E+04  energy without entropy=  -0.180062499236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.1893: real time      1.1979
    ORTHCH:  cpu time      0.0908: real time      0.0912
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6407: real time      1.6531

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.3147326E-03  (-0.3204541E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0841855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  0.7805  0.7805

  free energy =  -0.180062530709E+04  energy without entropy=  -0.180062530709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8410: real time      0.8470
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1978: real time      1.2061

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.3280133E-04  (-0.4885550E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0841855 magnetization 

  free energy =  -0.180062533989E+04  energy without entropy=  -0.180062533989E+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      0.6132: real time      0.6168
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1800.62533989 eV

  energy  without entropy=    -1800.62533989  energy(sigma->0) =    -1800.62533989
 
 d Force =-0.6081823E-01[-0.107E+00,-0.143E-01]  d Energy =-0.6049235E-01-0.326E-03
 d Force = 0.9703986E+00[ 0.721E+00, 0.122E+01]  d Ewald  = 0.9703502E+00 0.484E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0887: 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     4.743232    0.912257
  FORCE total and by dimension   15.800763    4.686641
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.625340  see above
  kinetic energy EKIN   =        10.470614
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154726 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.1956: real time      0.2019
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135925.87 KBytes
  max/ min on nodes  :       7001.62       4334.62

    ORTHCH:  cpu time      0.2237: real time      0.2254
     LOOP+:  cpu time      8.5618: real time      8.6299


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.8415: real time      3.8665
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.9629: real time      3.9889

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.6454482E-01  (-0.1469550E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0835364 magnetization 

  free energy =  -0.180056076227E+04  energy without entropy=  -0.180056076227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0843
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2267: real time      0.2284
  RMM-DIIS:  cpu time      1.0133: real time      1.0209
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0620: real time      0.0624
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4563: real time      1.4702

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1567420E-02  (-0.1598444E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0830275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5647
  0.5647

  free energy =  -0.180056232969E+04  energy without entropy=  -0.180056232969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0630
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2747: real time      0.2770
  RMM-DIIS:  cpu time      1.3363: real time      1.3466
    ORTHCH:  cpu time      0.0644: real time      0.0648
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0608: real time      0.0611
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8145: real time      1.8287

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2856261E-03  (-0.2956321E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0828084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7039
  0.7039  0.7039

  free energy =  -0.180056261532E+04  energy without entropy=  -0.180056261532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0626
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2593: real time      0.2610
  RMM-DIIS:  cpu time      0.8176: real time      0.8245
    ORTHCH:  cpu time      0.0599: real time      0.0603
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2117: real time      1.2220

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.2589570E-04  (-0.3941307E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0828084 magnetization 

  free energy =  -0.180056264121E+04  energy without entropy=  -0.180056264121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0586
    FORLOC:  cpu time      0.0416: real time      0.0418
    FORNL :  cpu time      0.6201: real time      0.6239
    FORCOR:  cpu time      0.1057: real time      0.1061
    FORHAR:  cpu time      0.0639: real time      0.0642
    MIXING:  cpu time      0.0021: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.56264121 eV

  energy  without entropy=    -1800.56264121  energy(sigma->0) =    -1800.56264121
 
 d Force =-0.6288300E-01[-0.108E+00,-0.182E-01]  d Energy =-0.6269868E-01-0.184E-03
 d Force = 0.8811454E+00[ 0.645E+00, 0.112E+01]  d Ewald  = 0.8809908E+00 0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0851: 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     5.158814    0.932994
  FORCE total and by dimension   16.159934    4.814619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.562641  see above
  kinetic energy EKIN   =        10.408461
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154180 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.020
    WAVPRE:  cpu time      0.2300: real time      0.2382
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135927.06 KBytes
  max/ min on nodes  :       7001.78       4336.02

    ORTHCH:  cpu time      0.2537: real time      0.2552
     LOOP+:  cpu time      9.9356: real time     10.0206


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6932: real time      2.7131
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8204: real time      2.8413

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.5641819E-01  (-0.2201653E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0821131 magnetization 

  free energy =  -0.180050619713E+04  energy without entropy=  -0.180050619713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0808
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2902: real time      0.2918
  RMM-DIIS:  cpu time      1.0197: real time      1.0272
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.5118: real time      1.5222

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1708864E-02  (-0.1764189E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0816446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5940
  0.5940

  free energy =  -0.180050790599E+04  energy without entropy=  -0.180050790599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2327
  RMM-DIIS:  cpu time      1.2241: real time      1.2335
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6348: real time      1.6489

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.3090906E-03  (-0.3148676E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0814633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  0.8018  0.8018

  free energy =  -0.180050821508E+04  energy without entropy=  -0.180050821508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8146: real time      0.8209
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1737: real time      1.1824

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.2722810E-04  (-0.4501926E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0814633 magnetization 

  free energy =  -0.180050824231E+04  energy without entropy=  -0.180050824231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5860: real time      0.5893
    FORCOR:  cpu time      0.1024: real time      0.1028
    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  =     -1800.50824231 eV

  energy  without entropy=    -1800.50824231  energy(sigma->0) =    -1800.50824231
 
 d Force =-0.5455113E-01[-0.965E-01,-0.126E-01]  d Energy =-0.5439890E-01-0.152E-03
 d Force = 0.8401357E+00[ 0.618E+00, 0.106E+01]  d Ewald  = 0.8398770E+00 0.259E-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     5.579075    0.954464
  FORCE total and by dimension   16.531794    4.899324
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.508242  see above
  kinetic energy EKIN   =        10.354683
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.153560 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.027
    WAVPRE:  cpu time      0.2290: real time      0.2364
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135921.92 KBytes
  max/ min on nodes  :       6999.66       4335.83

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5244: real time      8.5961


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.5845: real time      3.6093
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.7205: real time      3.7463

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3646904E-01  (-0.1929115E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0810066 magnetization 

  free energy =  -0.180047174605E+04  energy without entropy=  -0.180047174605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0652
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2596: real time      0.2613
  RMM-DIIS:  cpu time      1.0937: real time      1.1015
    ORTHCH:  cpu time      0.0599: real time      0.0602
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5491: real time      1.5599

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1718038E-02  (-0.1792058E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0802500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6414
  0.6414

  free energy =  -0.180047346409E+04  energy without entropy=  -0.180047346409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2445: real time      0.2461
  RMM-DIIS:  cpu time      1.2437: real time      1.2528
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6762: real time      1.6882

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3688739E-03  (-0.3758518E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0799607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  0.7994  0.7994

  free energy =  -0.180047383296E+04  energy without entropy=  -0.180047383296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2358: real time      0.2381
  RMM-DIIS:  cpu time      0.8214: real time      0.8272
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1855: real time      1.1945

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.2839124E-04  (-0.4706529E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0799607 magnetization 

  free energy =  -0.180047386135E+04  energy without entropy=  -0.180047386135E+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      0.5904: real time      0.5941
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1800.47386135 eV

  energy  without entropy=    -1800.47386135  energy(sigma->0) =    -1800.47386135
 
 d Force =-0.3456146E-01[-0.738E-01, 0.465E-02]  d Energy =-0.3438096E-01-0.181E-03
 d Force = 0.8476380E+00[ 0.639E+00, 0.106E+01]  d Ewald  = 0.8473054E+00 0.333E-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     5.878036    0.973352
  FORCE total and by dimension   16.858953    4.927957
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.473861  see above
  kinetic energy EKIN   =        10.320823
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.153039 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.029
    WAVPRE:  cpu time      0.2135: real time      0.2479
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135925.25 KBytes
  max/ min on nodes  :       6996.96       4335.48

    ORTHCH:  cpu time      0.3055: real time      0.3070
     LOOP+:  cpu time      9.5865: real time      9.6891


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0770
    SETDIJ:  cpu time      0.0171: real time      0.0171
     EDDAV:  cpu time      2.8894: real time      2.9092
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0380: real time      3.0588

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5456629E-02  (-0.2427496E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0785441 magnetization 

  free energy =  -0.180046837633E+04  energy without entropy=  -0.180046837633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0212: real time      1.0284
    ORTHCH:  cpu time      0.0570: real time      0.0574
       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      1.4336: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1548124E-02  (-0.1589522E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0784282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6152
  0.6152

  free energy =  -0.180046992446E+04  energy without entropy=  -0.180046992446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    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      0.2323
  RMM-DIIS:  cpu time      1.1938: real time      1.2024
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6048: real time      1.6163

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.2878574E-03  (-0.2943346E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0784292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7075
  0.7075  0.7075

  free energy =  -0.180047021231E+04  energy without entropy=  -0.180047021231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      0.7980: real time      0.8040
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1562: real time      1.1644

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.2825836E-04  (-0.4112700E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0784292 magnetization 

  free energy =  -0.180047024057E+04  energy without entropy=  -0.180047024057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5850: real time      0.5883
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1800.47024057 eV

  energy  without entropy=    -1800.47024057  energy(sigma->0) =    -1800.47024057
 
 d Force =-0.3724869E-02[-0.405E-01, 0.330E-01]  d Energy =-0.3620780E-02-0.104E-03
 d Force = 0.8974268E+00[ 0.700E+00, 0.109E+01]  d Ewald  = 0.8970742E+00 0.353E-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     6.020877    0.986174
  FORCE total and by dimension   17.081036    4.880690
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.470241  see above
  kinetic energy EKIN   =        10.317589
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152652 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.024
    WAVPRE:  cpu time      0.2295: real time      0.2363
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135931.10 KBytes
  max/ min on nodes  :       6995.79       4334.40

    ORTHCH:  cpu time      0.2485: real time      0.2499
     LOOP+:  cpu time      8.6387: real time      8.7060


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.9874: real time      3.0097
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1126: real time      3.1358

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.3351375E-01  (-0.1404323E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0764177 magnetization 

  free energy =  -0.180050372606E+04  energy without entropy=  -0.180050372606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0844
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2310: real time      0.2330
  RMM-DIIS:  cpu time      1.0213: real time      1.0293
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4571: real time      1.4683

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1353855E-02  (-0.1382991E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0763860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5374
  0.5374

  free energy =  -0.180050507992E+04  energy without entropy=  -0.180050507992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.2005: real time      1.2095
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6089: real time      1.6205

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.2830488E-03  (-0.2897279E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0764256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468  0.6468

  free energy =  -0.180050536297E+04  energy without entropy=  -0.180050536297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      0.7543: real time      0.7600
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1111: real time      1.1193

 eigenvalue-minimisations  :  1060
 total energy-change (2. order) :-0.2010701E-04  (-0.3211653E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0764256 magnetization 

  free energy =  -0.180050538307E+04  energy without entropy=  -0.180050538307E+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      0.5814: real time      0.5848
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1800.50538307 eV

  energy  without entropy=    -1800.50538307  energy(sigma->0) =    -1800.50538307
 
 d Force = 0.3495778E-01[-0.331E-03, 0.702E-01]  d Energy = 0.3514250E-01-0.185E-03
 d Force = 0.9762945E+00[ 0.786E+00, 0.117E+01]  d Ewald  = 0.9759720E+00 0.323E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: 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     5.990327    0.989901
  FORCE total and by dimension   17.145588    4.732719
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.505383  see above
  kinetic energy EKIN   =        10.352697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.152686 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   270.594
 mean temperature <T/S>/<1/S>  :   270.594

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.014
    WAVPRE:  cpu time      0.2424: real time      0.2718
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135921.55 KBytes
  max/ min on nodes  :       6995.42       4335.16

    ORTHCH:  cpu time      0.2708: real time      0.2729
     LOOP+:  cpu time      8.7325: real time      8.8300


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0669
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time      3.1524: real time      3.1796
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0584: real time      0.0588
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.2953: real time      3.3239

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.7442237E-01  (-0.1649807E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0736666 magnetization 

  free energy =  -0.180057978534E+04  energy without entropy=  -0.180057978534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0640
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2477: real time      0.2492
  RMM-DIIS:  cpu time      1.0726: real time      1.0802
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0545: real time      0.0547
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5109: real time      1.5214

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1299611E-02  (-0.1342829E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0739987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5606
  0.5606

  free energy =  -0.180058108495E+04  energy without entropy=  -0.180058108495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2355: real time      0.2370
  RMM-DIIS:  cpu time      1.2113: real time      1.2198
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6309: real time      1.6421

 eigenvalue-minimisations  :  1732
 total energy-change (2. order) :-0.2414473E-03  (-0.2462486E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0743035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  0.7625  0.7625

  free energy =  -0.180058132639E+04  energy without entropy=  -0.180058132639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.7810: real time      0.7866
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1409: real time      1.1487

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2085864E-04  (-0.3566882E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0743035 magnetization 

  free energy =  -0.180058134725E+04  energy without entropy=  -0.180058134725E+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      0.5892: real time      0.5924
    FORCOR:  cpu time      0.1019: real time      0.1022
    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  =     -1800.58134725 eV

  energy  without entropy=    -1800.58134725  energy(sigma->0) =    -1800.58134725
 
 d Force = 0.7584647E-01[ 0.401E-01, 0.112E+00]  d Energy = 0.7596418E-01-0.118E-03
 d Force = 0.1064748E+01[ 0.877E+00, 0.125E+01]  d Ewald  = 0.1064506E+01 0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     5.788621    0.982626
  FORCE total and by dimension   17.019585    4.523416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.581347  see above
  kinetic energy EKIN   =        10.428271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.153076 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.1931: real time      0.2027
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135916.04 KBytes
  max/ min on nodes  :       6991.39       4334.72

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.9311: real time      9.0137


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.7410: real time      2.7603
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8654: real time      2.8855

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.1104418E+00  (-0.1453980E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0709995 magnetization 

  free energy =  -0.180069176822E+04  energy without entropy=  -0.180069176822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0604
    SETDIJ:  cpu time      0.0276: real time      0.0277
    EDDIAG:  cpu time      0.2655: real time      0.2673
  RMM-DIIS:  cpu time      1.0214: real time      1.0283
    ORTHCH:  cpu time      0.0606: real time      0.0609
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0856: real time      0.0859
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5216: real time      1.5324

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1350708E-02  (-0.1405049E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0715040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6327
  0.6327

  free energy =  -0.180069311893E+04  energy without entropy=  -0.180069311893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2445: real time      0.2459
  RMM-DIIS:  cpu time      1.1790: real time      1.1876
    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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6069: real time      1.6181

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.2547182E-03  (-0.2587988E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0718084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  0.7725  0.7725

  free energy =  -0.180069337364E+04  energy without entropy=  -0.180069337364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.7915: real time      0.7970
    ORTHCH:  cpu time      0.0544: real time      0.0548
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.1471: real time      1.1551

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.2150800E-04  (-0.3591323E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0718084 magnetization 

  free energy =  -0.180069339515E+04  energy without entropy=  -0.180069339515E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5828: real time      0.5862
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1800.69339515 eV

  energy  without entropy=    -1800.69339515  energy(sigma->0) =    -1800.69339515
 
 d Force = 0.1117333E+00[ 0.736E-01, 0.150E+00]  d Energy = 0.1120479E+00-0.315E-03
 d Force = 0.1139863E+01[ 0.947E+00, 0.133E+01]  d Ewald  = 0.1139743E+01 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     5.435651    0.964619
  FORCE total and by dimension   16.707699    4.230920
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.693395  see above
  kinetic energy EKIN   =        10.539312
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.154083 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.1912: real time      0.1996
    FEWALD:  cpu time      0.0091: real time      0.0095

 real space projection operators:
  total allocation   :     135919.91 KBytes
  max/ min on nodes  :       6990.49       4333.98

    ORTHCH:  cpu time      0.2204: real time      0.2217
     LOOP+:  cpu time      8.4818: real time      8.5547


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7630: real time      2.7823
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8858: real time      2.9060

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1337715E+00  (-0.1726328E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0673920 magnetization 

  free energy =  -0.180082714513E+04  energy without entropy=  -0.180082714513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0801
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2481: real time      0.2495
  RMM-DIIS:  cpu time      1.0627: real time      1.0705
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5066: real time      1.5203

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1564373E-02  (-0.1603304E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0687042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6119
  0.6119

  free energy =  -0.180082870950E+04  energy without entropy=  -0.180082870950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0616
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2442: real time      0.2457
  RMM-DIIS:  cpu time      1.1966: real time      1.2056
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0793: real time      0.0796
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6494: real time      1.6624

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3357824E-03  (-0.3385702E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0695183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589  0.6589

  free energy =  -0.180082904528E+04  energy without entropy=  -0.180082904528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      0.8155: real time      0.8217
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1730: real time      1.1818

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) :-0.2948630E-04  (-0.4154236E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0695183 magnetization 

  free energy =  -0.180082907477E+04  energy without entropy=  -0.180082907477E+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      0.5872: real time      0.5904
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1800.82907477 eV

  energy  without entropy=    -1800.82907477  energy(sigma->0) =    -1800.82907477
 
 d Force = 0.1353548E+00[ 0.929E-01, 0.178E+00]  d Energy = 0.1356796E+00-0.325E-03
 d Force = 0.1179665E+01[ 0.977E+00, 0.138E+01]  d Ewald  = 0.1179665E+01 0.116E-06


--------------------------------------------------------------------------------------------------------


    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     4.966579    0.938630
  FORCE total and by dimension   16.257546    3.853754
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.829075  see above
  kinetic energy EKIN   =        10.673648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155427 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.970
    WAVPRE:  cpu time      0.1931: real time      0.2002
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135920.19 KBytes
  max/ min on nodes  :       6991.13       4332.38

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.5620: real time      8.6335


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.9474: real time      2.9677
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0695: real time      3.0908

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1394595E+00  (-0.2232303E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0647780 magnetization 

  free energy =  -0.180096850475E+04  energy without entropy=  -0.180096850475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0848
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2962: real time      0.2985
  RMM-DIIS:  cpu time      1.0258: real time      1.0329
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5270: real time      1.5375

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1545655E-02  (-0.1582114E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0661436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5530
  0.5530

  free energy =  -0.180097005041E+04  energy without entropy=  -0.180097005041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.1888: real time      1.1980
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0721: real time      0.0753
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6213: real time      1.6360

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.2892584E-03  (-0.2958195E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0669565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220  0.6220

  free energy =  -0.180097033967E+04  energy without entropy=  -0.180097033967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0696: real time      0.0702
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      0.7975: real time      0.8034
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1664: real time      1.1745

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.2493362E-04  (-0.3828053E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0669565 magnetization 

  free energy =  -0.180097036460E+04  energy without entropy=  -0.180097036460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5805: real time      0.5839
    FORCOR:  cpu time      0.1026: real time      0.1029
    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  =     -1800.97036460 eV

  energy  without entropy=    -1800.97036460  energy(sigma->0) =    -1800.97036460
 
 d Force = 0.1409288E+00[ 0.929E-01, 0.189E+00]  d Energy = 0.1412898E+00-0.361E-03
 d Force = 0.1167646E+01[ 0.952E+00, 0.138E+01]  d Ewald  = 0.1167750E+01-0.104E-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     4.423252    0.909351
  FORCE total and by dimension   15.750416    3.417942
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.970365  see above
  kinetic energy EKIN   =        10.813406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.156959 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.957
    WAVPRE:  cpu time      0.1891: real time      0.2445
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135919.09 KBytes
  max/ min on nodes  :       6990.10       4331.92

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.7231: real time      8.8437


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8828: real time      2.9037
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0628: real time      0.0632
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0194: real time      3.0413

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.1241311E+00  (-0.1614644E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0621572 magnetization 

  free energy =  -0.180109447077E+04  energy without entropy=  -0.180109447077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0648
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2751: real time      0.2770
  RMM-DIIS:  cpu time      1.1668: real time      1.1755
    ORTHCH:  cpu time      0.0598: real time      0.0603
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0626: real time      0.0629
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6460: real time      1.6582

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1547709E-02  (-0.1587222E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0639227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4958
  0.4958

  free energy =  -0.180109601848E+04  energy without entropy=  -0.180109601848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2588: real time      0.2605
  RMM-DIIS:  cpu time      1.2880: real time      1.2971
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7410: real time      1.7530

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.2899352E-03  (-0.3012120E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0650514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6523
  0.6523  0.6523

  free energy =  -0.180109630842E+04  energy without entropy=  -0.180109630842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2426: real time      0.2441
  RMM-DIIS:  cpu time      0.8595: real time      0.8686
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2341: real time      1.2458

 eigenvalue-minimisations  :  1098
 total energy-change (2. order) :-0.1852171E-04  (-0.3758616E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0650514 magnetization 

  free energy =  -0.180109632694E+04  energy without entropy=  -0.180109632694E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0547
    FORLOC:  cpu time      0.0401: real time      0.0403
    FORNL :  cpu time      0.6164: real time      0.6198
    FORCOR:  cpu time      0.1164: real time      0.1168
    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  =     -1801.09632694 eV

  energy  without entropy=    -1801.09632694  energy(sigma->0) =    -1801.09632694
 
 d Force = 0.1254730E+00[ 0.714E-01, 0.180E+00]  d Energy = 0.1259623E+00-0.489E-03
 d Force = 0.1096578E+01[ 0.866E+00, 0.133E+01]  d Ewald  = 0.1096740E+01-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.848361    0.884178
  FORCE total and by dimension   15.314404    3.358810
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.096327  see above
  kinetic energy EKIN   =        10.937785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.158542 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.951
    WAVPRE:  cpu time      0.1945: real time      0.2042
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135922.28 KBytes
  max/ min on nodes  :       6988.10       4331.60

    ORTHCH:  cpu time      0.2287: real time      0.2301
     LOOP+:  cpu time      9.0491: real time      9.1517


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8507: real time      2.8709
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9754: real time      2.9966

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8832523E-01  (-0.2131247E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0607246 magnetization 

  free energy =  -0.180118463364E+04  energy without entropy=  -0.180118463364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2340: real time      0.2354
  RMM-DIIS:  cpu time      1.0267: real time      1.0338
    ORTHCH:  cpu time      0.0572: 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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4432: real time      1.4528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1765441E-02  (-0.1823289E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0623350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5271
  0.5271

  free energy =  -0.180118639909E+04  energy without entropy=  -0.180118639909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      1.1771: real time      1.1867
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5937: real time      1.6059

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) :-0.2929023E-03  (-0.3055630E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0632782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7629
  0.7629  0.7629

  free energy =  -0.180118669199E+04  energy without entropy=  -0.180118669199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      0.8807: real time      0.8870
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2434: real time      1.2520

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.1934776E-04  (-0.4478234E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0632782 magnetization 

  free energy =  -0.180118671134E+04  energy without entropy=  -0.180118671134E+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      0.5881: real time      0.5925
    FORCOR:  cpu time      0.1107: real time      0.1110
    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  =     -1801.18671134 eV

  energy  without entropy=    -1801.18671134  energy(sigma->0) =    -1801.18671134
 
 d Force = 0.8985404E-01[ 0.304E-01, 0.149E+00]  d Energy = 0.9038440E-01-0.530E-03
 d Force = 0.9708207E+00[ 0.727E+00, 0.121E+01]  d Ewald  = 0.9709979E+00-0.177E-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     4.233726    0.870751
  FORCE total and by dimension   15.081846    4.189708
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.186711  see above
  kinetic energy EKIN   =        11.026853
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.159858 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.945 BETA=-0.953
    WAVPRE:  cpu time      0.1966: real time      0.2025
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135922.20 KBytes
  max/ min on nodes  :       6988.02       4332.59

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.6202: real time      8.6890


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.9111: real time      2.9312
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0366: real time      3.0577

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3743113E-01  (-0.1665939E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0593187 magnetization 

  free energy =  -0.180122412312E+04  energy without entropy=  -0.180122412312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0798
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2312: real time      0.2331
  RMM-DIIS:  cpu time      1.0228: real time      1.0297
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4541: real time      1.4639

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1800212E-02  (-0.1867508E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0613155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5875
  0.5875

  free energy =  -0.180122592333E+04  energy without entropy=  -0.180122592333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.1719: real time      1.1822
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5827: real time      1.5957

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2784156E-03  (-0.2962688E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0624306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  0.8113  0.8113

  free energy =  -0.180122620175E+04  energy without entropy=  -0.180122620175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8591: real time      0.8655
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2158: real time      1.2244

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.2234470E-04  (-0.4647949E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0624306 magnetization 

  free energy =  -0.180122622409E+04  energy without entropy=  -0.180122622409E+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      0.5773: real time      0.6089
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1801.22622409 eV

  energy  without entropy=    -1801.22622409  energy(sigma->0) =    -1801.22622409
 
 d Force = 0.3898498E-01[-0.241E-01, 0.102E+00]  d Energy = 0.3951276E-01-0.528E-03
 d Force = 0.8063121E+00[ 0.554E+00, 0.106E+01]  d Ewald  = 0.8064655E+00-0.153E-03


--------------------------------------------------------------------------------------------------------


    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     5.183856    0.875934
  FORCE total and by dimension   15.171614    5.143702
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.226224  see above
  kinetic energy EKIN   =        11.065567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.160657 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.965
    WAVPRE:  cpu time      0.1946: real time      0.2006
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135918.31 KBytes
  max/ min on nodes  :       6988.42       4331.80

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.6302: real time      8.7272


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8372: real time      2.8686
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9617: real time      2.9939

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2088574E-01  (-0.1848200E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0605056 magnetization 

  free energy =  -0.180120531601E+04  energy without entropy=  -0.180120531601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0607
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2283: real time      0.2300
  RMM-DIIS:  cpu time      1.0185: real time      1.0264
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4287: real time      1.4403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2103804E-02  (-0.2160339E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0615912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6053
  0.6053

  free energy =  -0.180120741981E+04  energy without entropy=  -0.180120741981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2272: real time      0.2290
  RMM-DIIS:  cpu time      1.1966: real time      1.2054
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6049: real time      1.6169

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4001897E-03  (-0.4199799E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0622392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  0.7579  0.7579

  free energy =  -0.180120782000E+04  energy without entropy=  -0.180120782000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8299: real time      0.8360
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1877: real time      1.1963

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.2758905E-04  (-0.5030240E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0622392 magnetization 

  free energy =  -0.180120784759E+04  energy without entropy=  -0.180120784759E+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      0.5814: real time      0.5850
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0501: 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  =     -1801.20784759 eV

  energy  without entropy=    -1801.20784759  energy(sigma->0) =    -1801.20784759
 
 d Force =-0.1890319E-01[-0.832E-01, 0.454E-01]  d Energy =-0.1837650E-01-0.527E-03
 d Force = 0.6283172E+00[ 0.375E+00, 0.882E+00]  d Ewald  = 0.6283992E+00-0.819E-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     6.235877    0.902870
  FORCE total and by dimension   15.638172    6.197556
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.207848  see above
  kinetic energy EKIN   =        11.047038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.160810 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1960: real time      0.2021
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135907.83 KBytes
  max/ min on nodes  :       6986.85       4332.14

    ORTHCH:  cpu time      0.2248: real time      0.2263
     LOOP+:  cpu time      8.5282: real time      8.6091


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.0577: real time      3.0786
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0815: real time      0.0819
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2141: real time      3.2359

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.7496195E-01  (-0.2623933E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0610548 magnetization 

  free energy =  -0.180113285806E+04  energy without entropy=  -0.180113285806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0633
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2453: real time      0.2468
  RMM-DIIS:  cpu time      1.0198: real time      1.0270
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4478: real time      1.4588

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2090065E-02  (-0.2147556E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0620769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.6104

  free energy =  -0.180113494812E+04  energy without entropy=  -0.180113494812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.1801: real time      1.1888
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.5913: real time      1.6025

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.3251248E-03  (-0.3456017E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0627390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8125
  0.8125  0.8125

  free energy =  -0.180113527325E+04  energy without entropy=  -0.180113527325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.8662: real time      0.8728
    ORTHCH:  cpu time      0.0544: real time      0.0548
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2220: real time      1.2310

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2949673E-04  (-0.5058712E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0627390 magnetization 

  free energy =  -0.180113530274E+04  energy without entropy=  -0.180113530274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5874: real time      0.5908
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1801.13530274 eV

  energy  without entropy=    -1801.13530274  energy(sigma->0) =    -1801.13530274
 
 d Force =-0.7309313E-01[-0.135E+00,-0.107E-01]  d Energy =-0.7254485E-01-0.548E-03
 d Force = 0.4672522E+00[ 0.220E+00, 0.715E+00]  d Ewald  = 0.4672414E+00 0.107E-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     7.344074    0.949343
  FORCE total and by dimension   16.443101    7.304933
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.135303  see above
  kinetic energy EKIN   =        10.974970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.160333 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1918: real time      0.2015
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135902.23 KBytes
  max/ min on nodes  :       6984.46       4331.73

    ORTHCH:  cpu time      0.2219: real time      0.2232
     LOOP+:  cpu time      8.8188: real time      8.8933


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.9902: real time      3.0127
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1132: real time      3.1366

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1146029E+00  (-0.2230978E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0630168 magnetization 

  free energy =  -0.180102067032E+04  energy without entropy=  -0.180102067032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0815
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      1.0277: real time      1.0351
    ORTHCH:  cpu time      0.0790: real time      0.0794
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0621: real time      0.0625
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4902: real time      1.5046

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2019864E-02  (-0.2085965E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0634214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  0.6092

  free energy =  -0.180102269018E+04  energy without entropy=  -0.180102269018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0636
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2725: real time      0.2747
  RMM-DIIS:  cpu time      1.3538: real time      1.3637
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0620: real time      0.0624
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8278: real time      1.8415

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.2910173E-03  (-0.3142044E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0637179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8355
  0.8355  0.8355

  free energy =  -0.180102298120E+04  energy without entropy=  -0.180102298120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2560: real time      0.2577
  RMM-DIIS:  cpu time      0.9940: real time      1.0097
    ORTHCH:  cpu time      0.0615: real time      0.0619
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3888: real time      1.4072

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2534586E-04  (-0.4843633E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0637179 magnetization 

  free energy =  -0.180102300655E+04  energy without entropy=  -0.180102300655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0590: real time      0.0593
    FORLOC:  cpu time      0.0430: real time      0.0431
    FORNL :  cpu time      0.6404: real time      0.6440
    FORCOR:  cpu time      0.1073: real time      0.1077
    FORHAR:  cpu time      0.0543: 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  =     -1801.02300655 eV

  energy  without entropy=    -1801.02300655  energy(sigma->0) =    -1801.02300655
 
 d Force =-0.1126394E+00[-0.170E+00,-0.548E-01]  d Energy =-0.1122962E+00-0.343E-03
 d Force = 0.3526864E+00[ 0.118E+00, 0.588E+00]  d Ewald  = 0.3525878E+00 0.986E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: 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     8.426740    1.008077
  FORCE total and by dimension   17.460414    8.385162
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.023007  see above
  kinetic energy EKIN   =        10.863870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.159137 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   280.397
 mean temperature <T/S>/<1/S>  :   280.397

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.029
    WAVPRE:  cpu time      0.2029: real time      0.2629
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135903.16 KBytes
  max/ min on nodes  :       6985.01       4330.39

    ORTHCH:  cpu time      0.2385: real time      0.2399
     LOOP+:  cpu time      9.2760: real time      9.4616


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.9054: real time      2.9275
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0314: real time      3.0543

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1308670E+00  (-0.2425307E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0650923 magnetization 

  free energy =  -0.180089211419E+04  energy without entropy=  -0.180089211419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4744: real time      0.4761
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.1237: real time      1.1351
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9466: real time      1.9618

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2095038E-02  (-0.2146717E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0650741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5921
  0.5921

  free energy =  -0.180089420922E+04  energy without entropy=  -0.180089420922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      1.1876: real time      1.1958
    ORTHCH:  cpu time      0.0568: 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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6001: real time      1.6111

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.3417436E-03  (-0.3618188E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0651110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  0.7949  0.7949

  free energy =  -0.180089455097E+04  energy without entropy=  -0.180089455097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8392: real time      0.8450
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1994: real time      1.2076

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2851696E-04  (-0.4804276E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0651110 magnetization 

  free energy =  -0.180089457948E+04  energy without entropy=  -0.180089457948E+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      0.5867: real time      0.5898
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1800.89457948 eV

  energy  without entropy=    -1800.89457948  energy(sigma->0) =    -1800.89457948
 
 d Force =-0.1286988E+00[-0.180E+00,-0.775E-01]  d Energy =-0.1284271E+00-0.272E-03
 d Force = 0.3064819E+00[ 0.879E-01, 0.525E+00]  d Ewald  = 0.3063182E+00 0.164E-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     9.378131    1.068078
  FORCE total and by dimension   18.499655    9.334020
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.894579  see above
  kinetic energy EKIN   =        10.736924
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.157655 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.037
    WAVPRE:  cpu time      0.1963: real time      0.2023
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135901.57 KBytes
  max/ min on nodes  :       6983.73       4330.39

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      9.1313: real time      9.2051


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7714: real time      2.7909
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8964: real time      2.9168

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1192472E+00  (-0.2870173E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0667810 magnetization 

  free energy =  -0.180077530377E+04  energy without entropy=  -0.180077530377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0201: real time      1.0269
    ORTHCH:  cpu time      0.1111: real time      0.1116
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0590: real time      0.0593
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4955: real time      1.5051

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2089162E-02  (-0.2140159E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0664176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5933
  0.5933

  free energy =  -0.180077739293E+04  energy without entropy=  -0.180077739293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.2158: real time      1.2270
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0533: real time      0.0564
    MIXING:  cpu time      0.0010: real time      0.0136
    --------------------------------------------
      LOOP:  cpu time      1.6268: real time      1.6560

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.3447668E-03  (-0.3582938E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0662832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  0.7667  0.7667

  free energy =  -0.180077773770E+04  energy without entropy=  -0.180077773770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      0.8557: real time      0.8617
    ORTHCH:  cpu time      0.0567: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2177: real time      1.2271

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3333408E-04  (-0.4974608E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0662832 magnetization 

  free energy =  -0.180077777103E+04  energy without entropy=  -0.180077777103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5849
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1800.77777103 eV

  energy  without entropy=    -1800.77777103  energy(sigma->0) =    -1800.77777103
 
 d Force =-0.1170290E+00[-0.161E+00,-0.729E-01]  d Energy =-0.1168085E+00-0.221E-03
 d Force = 0.3368644E+00[ 0.135E+00, 0.539E+00]  d Ewald  = 0.3366878E+00 0.177E-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    10.092986    1.117906
  FORCE total and by dimension   19.362694   10.047667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.777771  see above
  kinetic energy EKIN   =        10.621450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.156321 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.025 BETA=-1.031
    WAVPRE:  cpu time      0.1909: real time      0.2051
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135897.84 KBytes
  max/ min on nodes  :       6983.05       4330.63

    ORTHCH:  cpu time      0.2262: real time      0.2276
     LOOP+:  cpu time      8.5786: real time      8.6714


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9283: real time      2.9488
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0515: real time      3.0729

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.8214964E-01  (-0.2163535E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0673092 magnetization 

  free energy =  -0.180069558806E+04  energy without entropy=  -0.180069558806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2338: real time      0.2352
  RMM-DIIS:  cpu time      1.0512: real time      1.0592
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0721: real time      0.0724
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4865: real time      1.4969

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1782707E-02  (-0.1825744E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0672351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5842
  0.5842

  free energy =  -0.180069737077E+04  energy without entropy=  -0.180069737077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2325
  RMM-DIIS:  cpu time      1.1972: real time      1.2064
    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      0.0518
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6094: real time      1.6215

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.3161846E-03  (-0.3254582E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0672610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777  0.6777

  free energy =  -0.180069768695E+04  energy without entropy=  -0.180069768695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8463: real time      0.8520
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2059: real time      1.2139

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.2888959E-04  (-0.4014928E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0672610 magnetization 

  free energy =  -0.180069771584E+04  energy without entropy=  -0.180069771584E+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      0.5863: real time      0.5895
    FORCOR:  cpu time      0.1009: real time      0.1044
    FORHAR:  cpu time      0.0496: real time      0.0497
    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  =     -1800.69771584 eV

  energy  without entropy=    -1800.69771584  energy(sigma->0) =    -1800.69771584
 
 d Force =-0.8034483E-01[-0.119E+00,-0.417E-01]  d Energy =-0.8005519E-01-0.290E-03
 d Force = 0.4348810E+00[ 0.246E+00, 0.624E+00]  d Ewald  = 0.4347390E+00 0.142E-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    10.466166    1.147766
  FORCE total and by dimension   19.879893   10.421545
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.697716  see above
  kinetic energy EKIN   =        10.542051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155664 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.016
    WAVPRE:  cpu time      0.1871: real time      0.2204
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135897.07 KBytes
  max/ min on nodes  :       6982.94       4330.80

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.6934: real time      8.7920


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8954: real time      2.9155
       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      3.0179: real time      3.0388

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.2989037E-01  (-0.1942667E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0676684 magnetization 

  free energy =  -0.180066779658E+04  energy without entropy=  -0.180066779658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0865
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0583: real time      1.0658
    ORTHCH:  cpu time      0.0559: real time      0.0564
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4942: real time      1.5046

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1693842E-02  (-0.1725615E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0676838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5869
  0.5869

  free energy =  -0.180066949042E+04  energy without entropy=  -0.180066949042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2525: real time      0.2542
  RMM-DIIS:  cpu time      1.8362: real time      1.8462
    ORTHCH:  cpu time      0.0613: real time      0.0616
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.8044: real time      0.8065
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0284: real time      3.0432

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3417198E-03  (-0.3470528E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0677552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307  0.6307

  free energy =  -0.180066983214E+04  energy without entropy=  -0.180066983214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      0.7926: real time      0.7987
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1517: real time      1.1600

 eigenvalue-minimisations  :  1122
 total energy-change (2. order) :-0.3037829E-04  (-0.3955750E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0677552 magnetization 

  free energy =  -0.180066986252E+04  energy without entropy=  -0.180066986252E+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      0.5832: real time      0.5866
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1800.66986252 eV

  energy  without entropy=    -1800.66986252  energy(sigma->0) =    -1800.66986252
 
 d Force =-0.2813995E-01[-0.643E-01, 0.804E-02]  d Energy =-0.2785332E-01-0.287E-03
 d Force = 0.5759252E+00[ 0.393E+00, 0.759E+00]  d Ewald  = 0.5758562E+00 0.690E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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    10.441052    1.152095
  FORCE total and by dimension   19.954875   10.400042
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.669863  see above
  kinetic energy EKIN   =        10.513989
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.155873 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.1909: real time      0.2481
    FEWALD:  cpu time      0.0080: real time      0.0082

 real space projection operators:
  total allocation   :     135898.09 KBytes
  max/ min on nodes  :       6982.57       4331.04

    ORTHCH:  cpu time      0.2597: real time      0.2618
     LOOP+:  cpu time     10.0749: real time     10.1978


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0645
    SETDIJ:  cpu time      0.0141: real time      0.0141
     EDDAV:  cpu time      3.0883: real time      3.1109
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.2242: real time      3.2478

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2384393E-01  (-0.2513171E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0667063 magnetization 

  free energy =  -0.180069367608E+04  energy without entropy=  -0.180069367608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2436: real time      0.2452
  RMM-DIIS:  cpu time      1.0606: real time      1.0683
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4917: real time      1.5022

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1711685E-02  (-0.1749260E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0673875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.6187

  free energy =  -0.180069538776E+04  energy without entropy=  -0.180069538776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2366: real time      0.2381
  RMM-DIIS:  cpu time      1.2387: real time      1.2475
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6588: real time      1.6703

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.3233762E-03  (-0.3242893E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0678326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6835
  0.6835  0.6835

  free energy =  -0.180069571114E+04  energy without entropy=  -0.180069571114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2933: real time      0.2949
  RMM-DIIS:  cpu time      0.8469: real time      0.8528
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2686: real time      1.2769

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.3334001E-04  (-0.4224215E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0678326 magnetization 

  free energy =  -0.180069574448E+04  energy without entropy=  -0.180069574448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6145: real time      0.6178
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1800.69574448 eV

  energy  without entropy=    -1800.69574448  energy(sigma->0) =    -1800.69574448
 
 d Force = 0.2561939E-01[-0.121E-01, 0.633E-01]  d Energy = 0.2588196E-01-0.263E-03
 d Force = 0.7261396E+00[ 0.540E+00, 0.912E+00]  d Ewald  = 0.7261235E+00 0.161E-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    10.014617    1.130942
  FORCE total and by dimension   19.588497    9.980006
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.695744  see above
  kinetic energy EKIN   =        10.538813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.156931 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.974
    WAVPRE:  cpu time      0.1960: real time      0.2033
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135886.62 KBytes
  max/ min on nodes  :       6981.81       4330.55

    ORTHCH:  cpu time      0.2255: real time      0.2269
     LOOP+:  cpu time      9.0271: real time      9.1119


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7814: real time      2.8011
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9058: real time      2.9264

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6496267E-01  (-0.2534599E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0658942 magnetization 

  free energy =  -0.180076067381E+04  energy without entropy=  -0.180076067381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0227: real time      1.0298
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1788489E-02  (-0.1833177E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0668573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6142

  free energy =  -0.180076246230E+04  energy without entropy=  -0.180076246230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.1992: real time      1.2077
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6102: real time      1.6212

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3426437E-03  (-0.3500227E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0673390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  0.6596  0.6596

  free energy =  -0.180076280494E+04  energy without entropy=  -0.180076280494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2876: real time      0.2892
  RMM-DIIS:  cpu time      0.8288: real time      0.8349
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2446: real time      1.2531

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.3454572E-04  (-0.4681343E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0673390 magnetization 

  free energy =  -0.180076283949E+04  energy without entropy=  -0.180076283949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5899: real time      0.5933
    FORCOR:  cpu time      0.1021: real time      0.1024
    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  =     -1800.76283949 eV

  energy  without entropy=    -1800.76283949  energy(sigma->0) =    -1800.76283949
 
 d Force = 0.6686696E-01[ 0.245E-01, 0.109E+00]  d Energy = 0.6709501E-01-0.228E-03
 d Force = 0.8520971E+00[ 0.656E+00, 0.105E+01]  d Ewald  = 0.8520717E+00 0.255E-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     9.244312    1.089924
  FORCE total and by dimension   18.878038    9.218125
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.762839  see above
  kinetic energy EKIN   =        10.604268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.158571 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.956
    WAVPRE:  cpu time      0.1866: real time      0.2274
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135881.96 KBytes
  max/ min on nodes  :       6982.37       4331.43

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.5414: real time      8.6432


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      3.0220: real time      3.0423
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1472: real time      3.1684

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.8404016E-01  (-0.2249074E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0648719 magnetization 

  free energy =  -0.180084684510E+04  energy without entropy=  -0.180084684510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0913
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0652: real time      1.0723
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0524: real time      0.0529
    MIXING:  cpu time      0.0031: real time      0.0031
    --------------------------------------------
      LOOP:  cpu time      1.5108: real time      1.5206

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1920128E-02  (-0.1959715E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0662959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5375
  0.5375

  free energy =  -0.180084876523E+04  energy without entropy=  -0.180084876523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.2077: real time      1.2160
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0688: real time      0.0695
    MIXING:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.6400: real time      1.6512

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3926807E-03  (-0.4035353E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0670111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5921
  0.5921  0.5921

  free energy =  -0.180084915791E+04  energy without entropy=  -0.180084915791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0857
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2422: real time      0.2437
  RMM-DIIS:  cpu time      0.8132: real time      0.8193
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2097: real time      1.2182

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.2988424E-04  (-0.4600207E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0670111 magnetization 

  free energy =  -0.180084918779E+04  energy without entropy=  -0.180084918779E+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      0.5846: real time      0.5880
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1800.84918779 eV

  energy  without entropy=    -1800.84918779  energy(sigma->0) =    -1800.84918779
 
 d Force = 0.8609729E-01[ 0.377E-01, 0.135E+00]  d Energy = 0.8634831E-01-0.251E-03
 d Force = 0.9302936E+00[ 0.721E+00, 0.114E+01]  d Ewald  = 0.9301948E+00 0.988E-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     8.232277    1.038411
  FORCE total and by dimension   17.985801    8.214319
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.849188  see above
  kinetic energy EKIN   =        10.688729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.160459 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.945
    WAVPRE:  cpu time      0.1914: real time      0.2062
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135870.04 KBytes
  max/ min on nodes  :       6981.66       4331.72

    ORTHCH:  cpu time      0.2251: real time      0.2267
     LOOP+:  cpu time      8.8547: real time      8.9298


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.1950: real time      3.2199
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0611: real time      0.0615
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.3302: real time      3.3562

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.7860301E-01  (-0.2159915E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0647822 magnetization 

  free energy =  -0.180092776092E+04  energy without entropy=  -0.180092776092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0970: real time      0.0977
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2614: real time      0.2632
  RMM-DIIS:  cpu time      1.0994: real time      1.1073
    ORTHCH:  cpu time      0.0598: real time      0.0601
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5892: real time      1.6003

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1822239E-02  (-0.1862419E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0660390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4717
  0.4717

  free energy =  -0.180092958316E+04  energy without entropy=  -0.180092958316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2467: real time      0.2482
  RMM-DIIS:  cpu time      1.2386: real time      1.2477
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6727: real time      1.6846

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.3044403E-03  (-0.3188286E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0666889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313  0.6313

  free energy =  -0.180092988760E+04  energy without entropy=  -0.180092988760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2363: real time      0.2378
  RMM-DIIS:  cpu time      0.8241: real time      0.8299
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1906: real time      1.1988

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.2172917E-04  (-0.4330610E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0666889 magnetization 

  free energy =  -0.180092990933E+04  energy without entropy=  -0.180092990933E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0526
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5892: real time      0.5926
    FORCOR:  cpu time      0.1015: real time      0.1064
    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  =     -1800.92990933 eV

  energy  without entropy=    -1800.92990933  energy(sigma->0) =    -1800.92990933
 
 d Force = 0.8058452E-01[ 0.266E-01, 0.135E+00]  d Energy = 0.8072153E-01-0.137E-03
 d Force = 0.9525701E+00[ 0.731E+00, 0.117E+01]  d Ewald  = 0.9523400E+00 0.230E-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     7.087067    0.986799
  FORCE total and by dimension   17.091867    7.075485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.929909  see above
  kinetic energy EKIN   =        10.767838
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.162072 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.944
    WAVPRE:  cpu time      0.1871: real time      0.2232
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135876.99 KBytes
  max/ min on nodes  :       6982.30       4332.79

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      9.1295: real time      9.2377


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      3.0443: real time      3.0665
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1694: real time      3.1923

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.5169664E-01  (-0.2115967E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0645848 magnetization 

  free energy =  -0.180098158424E+04  energy without entropy=  -0.180098158424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0628
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0216: real time      1.0291
    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      1.4337: real time      1.4448

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1871207E-02  (-0.1939151E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0660289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5082
  0.5082

  free energy =  -0.180098345544E+04  energy without entropy=  -0.180098345544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.1842: real time      1.1934
    ORTHCH:  cpu time      0.0560: real time      0.0564
       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      1.5931: real time      1.6049

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.3052055E-03  (-0.3257266E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0667914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  0.7874  0.7874

  free energy =  -0.180098376065E+04  energy without entropy=  -0.180098376065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      0.8359: real time      0.8422
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.1936: real time      1.2024

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.1648335E-04  (-0.5057460E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0667914 magnetization 

  free energy =  -0.180098377713E+04  energy without entropy=  -0.180098377713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0512
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5848: real time      0.5881
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1800.98377713 eV

  energy  without entropy=    -1800.98377713  energy(sigma->0) =    -1800.98377713
 
 d Force = 0.5389569E-01[-0.389E-02, 0.112E+00]  d Energy = 0.5386781E-01 0.279E-04
 d Force = 0.9264711E+00[ 0.696E+00, 0.116E+01]  d Ewald  = 0.9260977E+00 0.373E-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     5.919453    0.943923
  FORCE total and by dimension   16.349218    5.910410
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.983777  see above
  kinetic energy EKIN   =        10.820677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.163100 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.943 BETA=-0.952
    WAVPRE:  cpu time      0.1918: real time      0.2008
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135884.58 KBytes
  max/ min on nodes  :       6982.16       4331.59

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.7373: real time      8.8117


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9318: real time      2.9538
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.0588: real time      3.0816

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1116424E-01  (-0.2190079E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0653727 magnetization 

  free energy =  -0.180099492489E+04  energy without entropy=  -0.180099492489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.0746: real time      1.0816
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4825: real time      1.4923

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1971338E-02  (-0.2074024E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0667526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6063
  0.6063

  free energy =  -0.180099689623E+04  energy without entropy=  -0.180099689623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.1806: real time      1.1890
    ORTHCH:  cpu time      0.0566: real time      0.0568
       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      1.5895: real time      1.6010

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.3461452E-03  (-0.3688949E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0675700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8612
  0.8612  0.8612

  free energy =  -0.180099724237E+04  energy without entropy=  -0.180099724237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.8576: real time      0.8636
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.2140: real time      1.2223

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.1462930E-04  (-0.5219150E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0675700 magnetization 

  free energy =  -0.180099725700E+04  energy without entropy=  -0.180099725700E+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      0.5827: real time      0.5860
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1800.99725700 eV

  energy  without entropy=    -1800.99725700  energy(sigma->0) =    -1800.99725700
 
 d Force = 0.1359957E-01[-0.455E-01, 0.727E-01]  d Energy = 0.1347987E-01 0.120E-03
 d Force = 0.8707587E+00[ 0.637E+00, 0.110E+01]  d Ewald  = 0.8702816E+00 0.477E-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     4.813345    0.915185
  FORCE total and by dimension   15.851469    4.800927
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.997257  see above
  kinetic energy EKIN   =        10.833752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.163505 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   275.993
 mean temperature <T/S>/<1/S>  :   275.993

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.968
    WAVPRE:  cpu time      0.1936: real time      0.2616
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135892.87 KBytes
  max/ min on nodes  :       6980.42       4330.37

    ORTHCH:  cpu time      0.2213: real time      0.2226
     LOOP+:  cpu time      8.6864: real time      8.8184


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8831: real time      2.9031
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.0091: real time      3.0300

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3394960E-01  (-0.2463399E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0674553 magnetization 

  free energy =  -0.180096329278E+04  energy without entropy=  -0.180096329278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0803
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.0898: real time      1.0973
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5233: real time      1.5335

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2247984E-02  (-0.2330712E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0682854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746

  free energy =  -0.180096554076E+04  energy without entropy=  -0.180096554076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2326: real time      0.2357
  RMM-DIIS:  cpu time      1.2103: real time      1.2188
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6239: real time      1.6367

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4549896E-03  (-0.4731165E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0689558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  0.7819  0.7819

  free energy =  -0.180096599575E+04  energy without entropy=  -0.180096599575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8376: real time      0.8435
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1944: real time      1.2038

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3255831E-04  (-0.5735611E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0689558 magnetization 

  free energy =  -0.180096602831E+04  energy without entropy=  -0.180096602831E+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      0.5846: real time      0.5879
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0508: 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  =     -1800.96602831 eV

  energy  without entropy=    -1800.96602831  energy(sigma->0) =    -1800.96602831
 
 d Force =-0.3110025E-01[-0.891E-01, 0.269E-01]  d Energy =-0.3122869E-01 0.128E-03
 d Force = 0.8097411E+00[ 0.579E+00, 0.104E+01]  d Ewald  = 0.8092038E+00 0.537E-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     3.822123    0.902052
  FORCE total and by dimension   15.623993    3.798340
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.966028  see above
  kinetic energy EKIN   =        10.802639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.163389 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1954: real time      0.2019
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135904.11 KBytes
  max/ min on nodes  :       6981.56       4330.77

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.7007: real time      8.7704


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8272: real time      2.8476
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9544: real time      2.9758

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.7406128E-01  (-0.2674627E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0707344 magnetization 

  free energy =  -0.180089193447E+04  energy without entropy=  -0.180089193447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0532: real time      1.0603
    ORTHCH:  cpu time      0.0799: real time      0.0803
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4952: real time      1.5050

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2011198E-02  (-0.2053436E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0708647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6159
  0.6159

  free energy =  -0.180089394567E+04  energy without entropy=  -0.180089394567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2302
  RMM-DIIS:  cpu time      1.2267: real time      1.2374
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6339: real time      1.6480

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.3301514E-03  (-0.3490328E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0710102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616  0.6616

  free energy =  -0.180089427582E+04  energy without entropy=  -0.180089427582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8842: real time      0.8927
    ORTHCH:  cpu time      0.0651: real time      0.0655
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2494: real time      1.2612

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.3309824E-04  (-0.4726958E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0710102 magnetization 

  free energy =  -0.180089430892E+04  energy without entropy=  -0.180089430892E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0645: real time      0.0650
    FORLOC:  cpu time      0.0472: real time      0.0476
    FORNL :  cpu time      0.7071: real time      0.7125
    FORCOR:  cpu time      0.1200: real time      0.1208
    FORHAR:  cpu time      0.0623: real time      0.0625
    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  =     -1800.89430892 eV

  energy  without entropy=    -1800.89430892  energy(sigma->0) =    -1800.89430892
 
 d Force =-0.7162744E-01[-0.126E+00,-0.168E-01]  d Energy =-0.7171939E-01 0.919E-04
 d Force = 0.7671324E+00[ 0.546E+00, 0.989E+00]  d Ewald  = 0.7665997E+00 0.533E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.708566    0.902630
  FORCE total and by dimension   15.634019    3.694373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.894309  see above
  kinetic energy EKIN   =        10.731410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.162899 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2240: real time      0.2335
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135906.14 KBytes
  max/ min on nodes  :       6980.97       4329.64

    ORTHCH:  cpu time      0.2733: real time      0.2755
     LOOP+:  cpu time      8.9556: real time      9.0450


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0657
    SETDIJ:  cpu time      0.0153: real time      0.0154
     EDDAV:  cpu time      3.3398: real time      3.3681
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0592: real time      0.0596
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.4824: real time      3.5121

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.1040860E+00  (-0.2486394E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0738355 magnetization 

  free energy =  -0.180079018980E+04  energy without entropy=  -0.180079018980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2528: real time      0.2545
  RMM-DIIS:  cpu time      1.0812: real time      1.0891
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0557: real time      0.0565
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5251: real time      1.5365

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1902841E-02  (-0.1942461E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0735561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5197
  0.5197

  free energy =  -0.180079209264E+04  energy without entropy=  -0.180079209264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2405: real time      0.2420
  RMM-DIIS:  cpu time      1.2106: real time      1.2196
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6361: real time      1.6479

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.3000040E-03  (-0.3188406E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0735720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  0.6638  0.6638

  free energy =  -0.180079239264E+04  energy without entropy=  -0.180079239264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0647
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2666: real time      0.2683
  RMM-DIIS:  cpu time      0.8216: real time      0.8288
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2156: real time      1.2311

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.2434584E-04  (-0.4263894E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0735720 magnetization 

  free energy =  -0.180079241699E+04  energy without entropy=  -0.180079241699E+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      0.5890: real time      0.5924
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1800.79241699 eV

  energy  without entropy=    -1800.79241699  energy(sigma->0) =    -1800.79241699
 
 d Force =-0.1018190E+00[-0.153E+00,-0.510E-01]  d Energy =-0.1018919E+00 0.729E-04
 d Force = 0.7621616E+00[ 0.553E+00, 0.971E+00]  d Ewald  = 0.7616862E+00 0.475E-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     3.763187    0.913186
  FORCE total and by dimension   15.816840    3.748051
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.792417  see above
  kinetic energy EKIN   =        10.630267
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.162150 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.015
    WAVPRE:  cpu time      0.1941: real time      0.2020
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135908.21 KBytes
  max/ min on nodes  :       6982.05       4328.87

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      9.2132: real time      9.2996


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9517: real time      2.9725
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0761: real time      3.0979

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1201557E+00  (-0.2047956E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0770811 magnetization 

  free energy =  -0.180067223692E+04  energy without entropy=  -0.180067223692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0978: real time      0.0984
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2734: real time      0.2773
  RMM-DIIS:  cpu time      1.0426: real time      1.0497
    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      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5357: real time      1.5479

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1896118E-02  (-0.1949980E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0765670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5060
  0.5060

  free energy =  -0.180067413304E+04  energy without entropy=  -0.180067413304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      1.2034: real time      1.2131
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6182: real time      1.6305

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3729051E-03  (-0.3892347E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0764879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7169
  0.7169  0.7169

  free energy =  -0.180067450594E+04  energy without entropy=  -0.180067450594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2552: real time      0.2697
  RMM-DIIS:  cpu time      0.7974: real time      0.8030
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1818: real time      1.2029

 eigenvalue-minimisations  :  1123
 total energy-change (2. order) :-0.2533216E-04  (-0.4642166E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0764879 magnetization 

  free energy =  -0.180067453127E+04  energy without entropy=  -0.180067453127E+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      0.5827: real time      0.5861
    FORCOR:  cpu time      0.1018: real time      0.1021
    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  =     -1800.67453127 eV

  energy  without entropy=    -1800.67453127  energy(sigma->0) =    -1800.67453127
 
 d Force =-0.1178687E+00[-0.164E+00,-0.717E-01]  d Energy =-0.1178857E+00 0.170E-04
 d Force = 0.8067079E+00[ 0.612E+00, 0.100E+01]  d Ewald  = 0.8063158E+00 0.392E-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     3.795979    0.929473
  FORCE total and by dimension   16.098953    3.780591
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.674531  see above
  kinetic energy EKIN   =        10.513212
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.161319 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.021
    WAVPRE:  cpu time      0.1868: real time      0.2220
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135913.49 KBytes
  max/ min on nodes  :       6980.73       4328.05

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.7519: real time      8.8635


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8276: real time      2.8479
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9506: real time      2.9719

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1201945E+00  (-0.2498531E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0800795 magnetization 

  free energy =  -0.180055431140E+04  energy without entropy=  -0.180055431140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0824
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      1.0236: real time      1.0306
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4611: real time      1.4708

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1819962E-02  (-0.1891780E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0795738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5868
  0.5868

  free energy =  -0.180055613136E+04  energy without entropy=  -0.180055613136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.1971: real time      1.2065
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6072: real time      1.6192

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3470863E-03  (-0.3624719E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0795390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  0.7604  0.7604

  free energy =  -0.180055647844E+04  energy without entropy=  -0.180055647844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8136: real time      0.8195
    ORTHCH:  cpu time      0.1107: real time      0.1111
       DOS:  cpu time      0.0055: real time      0.0055
    --------------------------------------------
      LOOP:  cpu time      1.2292: real time      1.2375

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.2487747E-04  (-0.4714369E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0795390 magnetization 

  free energy =  -0.180055650332E+04  energy without entropy=  -0.180055650332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0397: real time      0.0398
    FORNL :  cpu time      0.5877: real time      0.6288
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0498: 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  =     -1800.55650332 eV

  energy  without entropy=    -1800.55650332  energy(sigma->0) =    -1800.55650332
 
 d Force =-0.1180354E+00[-0.160E+00,-0.766E-01]  d Energy =-0.1180280E+00-0.749E-05
 d Force = 0.9051222E+00[ 0.725E+00, 0.109E+01]  d Ewald  = 0.9048284E+00 0.294E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0742


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.038701    0.947935
  FORCE total and by dimension   16.418718    3.982278
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.556503  see above
  kinetic energy EKIN   =        10.396010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.160493 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.021
    WAVPRE:  cpu time      0.2266: real time      0.2604
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135907.43 KBytes
  max/ min on nodes  :       6980.05       4326.45

    ORTHCH:  cpu time      0.2407: real time      0.2421
     LOOP+:  cpu time      8.6522: real time      8.8002


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8085: real time      2.8283
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9321: real time      2.9529

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1049381E+00  (-0.2621987E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0829143 magnetization 

  free energy =  -0.180045154038E+04  energy without entropy=  -0.180045154038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0608
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0179: real time      1.0254
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1788461E-02  (-0.1834329E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0825052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6656
  0.6656

  free energy =  -0.180045332884E+04  energy without entropy=  -0.180045332884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.2034: real time      1.2125
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6144: real time      1.6262

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3712485E-03  (-0.3832316E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0824943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7303
  0.7303  0.7303

  free energy =  -0.180045370009E+04  energy without entropy=  -0.180045370009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8730: real time      0.8793
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2295: real time      1.2382

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2990818E-04  (-0.4440734E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0824943 magnetization 

  free energy =  -0.180045373000E+04  energy without entropy=  -0.180045373000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0704: real time      0.0708
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5818: real time      0.5852
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0494: 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  =     -1800.45373000 eV

  energy  without entropy=    -1800.45373000  energy(sigma->0) =    -1800.45373000
 
 d Force =-0.1027814E+00[-0.140E+00,-0.654E-01]  d Energy =-0.1027733E+00-0.810E-05
 d Force = 0.1054298E+01[ 0.887E+00, 0.122E+01]  d Ewald  = 0.1054101E+01 0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0858


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.594543    0.965400
  FORCE total and by dimension   16.721216    4.529906
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.453730  see above
  kinetic energy EKIN   =        10.293979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.159751 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.018
    WAVPRE:  cpu time      0.1921: real time      0.2009
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135908.77 KBytes
  max/ min on nodes  :       6980.23       4326.44

    ORTHCH:  cpu time      0.2334: real time      0.2350
     LOOP+:  cpu time      8.5805: real time      8.6611


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0593
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      3.0909: real time      3.1151
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2196: real time      3.2450

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.7589017E-01  (-0.2509707E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0857951 magnetization 

  free energy =  -0.180037780992E+04  energy without entropy=  -0.180037780992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2431: real time      0.2447
  RMM-DIIS:  cpu time      1.0595: real time      1.0671
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4888: real time      1.4992

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1581458E-02  (-0.1634046E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0852565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7277
  0.7277

  free energy =  -0.180037939137E+04  energy without entropy=  -0.180037939137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      1.2234: real time      1.2323
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6405: real time      1.6521

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3640873E-03  (-0.3706292E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0852537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  0.6886  0.6886

  free energy =  -0.180037975546E+04  energy without entropy=  -0.180037975546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      0.8285: real time      0.8345
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1901: real time      1.1985

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) :-0.3014869E-04  (-0.4103022E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0852537 magnetization 

  free energy =  -0.180037978561E+04  energy without entropy=  -0.180037978561E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5907: real time      0.5940
    FORCOR:  cpu time      0.1003: real time      0.1006
    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  =     -1800.37978561 eV

  energy  without entropy=    -1800.37978561  energy(sigma->0) =    -1800.37978561
 
 d Force =-0.7399379E-01[-0.108E+00,-0.401E-01]  d Energy =-0.7394439E-01-0.494E-04
 d Force = 0.1245000E+01[ 0.109E+01, 0.140E+01]  d Ewald  = 0.1244899E+01 0.101E-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     5.013897    0.979688
  FORCE total and by dimension   16.968699    4.939766
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.379786  see above
  kinetic energy EKIN   =        10.220572
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.159214 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.013
    WAVPRE:  cpu time      0.1912: real time      0.2386
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135908.04 KBytes
  max/ min on nodes  :       6979.57       4327.35

    ORTHCH:  cpu time      0.2274: real time      0.2287
     LOOP+:  cpu time      8.8931: real time      9.0065


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8183: real time      2.8447
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9424: real time      2.9696

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3644144E-01  (-0.2769951E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0877989 magnetization 

  free energy =  -0.180034331402E+04  energy without entropy=  -0.180034331402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0909
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2338: real time      0.2352
  RMM-DIIS:  cpu time      1.0249: real time      1.0321
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4700: real time      1.4798

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1492166E-02  (-0.1531218E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0875027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6272
  0.6272

  free energy =  -0.180034480619E+04  energy without entropy=  -0.180034480619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2350: real time      0.2367
  RMM-DIIS:  cpu time      1.1993: real time      1.2077
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6156: real time      1.6278

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3102916E-03  (-0.3148855E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0874922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6230
  0.6230  0.6230

  free energy =  -0.180034511648E+04  energy without entropy=  -0.180034511648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      0.8036: real time      0.8094
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1625: real time      1.1706

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.3003680E-04  (-0.4027387E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0874922 magnetization 

  free energy =  -0.180034514652E+04  energy without entropy=  -0.180034514652E+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      0.5819: real time      0.5853
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0505: real time      0.0507
    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  =     -1800.34514652 eV

  energy  without entropy=    -1800.34514652  energy(sigma->0) =    -1800.34514652
 
 d Force =-0.3465961E-01[-0.662E-01,-0.314E-02]  d Energy =-0.3463909E-01-0.205E-04
 d Force = 0.1463184E+01[ 0.131E+01, 0.162E+01]  d Ewald  = 0.1463160E+01 0.238E-04


--------------------------------------------------------------------------------------------------------


    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     5.306807    0.989048
  FORCE total and by dimension   17.130819    5.225048
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.345147  see above
  kinetic energy EKIN   =        10.186277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.158870 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
    WAVPRE:  cpu time      0.1939: real time      0.2032
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135906.14 KBytes
  max/ min on nodes  :       6977.79       4328.79

    ORTHCH:  cpu time      0.2251: real time      0.2267
     LOOP+:  cpu time      8.5391: real time      8.6150


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.9228: real time      2.9435
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0489: real time      3.0704

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.9775833E-02  (-0.1727942E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0890449 magnetization 

  free energy =  -0.180035489231E+04  energy without entropy=  -0.180035489231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2911: real time      0.2928
  RMM-DIIS:  cpu time      1.0267: real time      1.0340
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5005: real time      1.5107

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1213499E-02  (-0.1237661E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0891186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4521
  0.4521

  free energy =  -0.180035610581E+04  energy without entropy=  -0.180035610581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2329
  RMM-DIIS:  cpu time      1.3456: real time      1.3561
    ORTHCH:  cpu time      0.0620: real time      0.0623
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0621: real time      0.0625
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7737: real time      1.7873

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3093670E-03  (-0.3126264E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0892511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6142
  0.6142  0.6142

  free energy =  -0.180035641518E+04  energy without entropy=  -0.180035641518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0827
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2644: real time      0.2663
  RMM-DIIS:  cpu time      0.7937: real time      0.8000
    ORTHCH:  cpu time      0.0599: real time      0.0603
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1982: real time      1.2222

 eigenvalue-minimisations  :  1063
 total energy-change (2. order) :-0.2054807E-04  (-0.3176009E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0892511 magnetization 

  free energy =  -0.180035643573E+04  energy without entropy=  -0.180035643573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0583: real time      0.0587
    FORLOC:  cpu time      0.0424: real time      0.0425
    FORNL :  cpu time      0.6276: real time      0.6316
    FORCOR:  cpu time      0.1081: real time      0.1086
    FORHAR:  cpu time      0.0532: 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  =     -1800.35643573 eV

  energy  without entropy=    -1800.35643573  energy(sigma->0) =    -1800.35643573
 
 d Force = 0.1113741E-01[-0.193E-01, 0.415E-01]  d Energy = 0.1128921E-01-0.152E-03
 d Force = 0.1691454E+01[ 0.154E+01, 0.184E+01]  d Ewald  = 0.1691481E+01-0.272E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: 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     5.485436    0.992336
  FORCE total and by dimension   17.187758    5.399752
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.356436  see above
  kinetic energy EKIN   =        10.197522
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.158914 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
    WAVPRE:  cpu time      0.2003: real time      0.2076
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135900.44 KBytes
  max/ min on nodes  :       6978.19       4328.61

    ORTHCH:  cpu time      0.2337: real time      0.2351
     LOOP+:  cpu time      8.9551: real time      9.0439


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8874: real time      2.9085
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0122: real time      3.0344

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5762205E-01  (-0.2038195E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0900331 magnetization 

  free energy =  -0.180041403723E+04  energy without entropy=  -0.180041403723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0201: real time      0.0201
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      1.0238: real time      1.0311
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4450: real time      1.4551

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1111927E-02  (-0.1162340E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0902049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5470
  0.5470

  free energy =  -0.180041514915E+04  energy without entropy=  -0.180041514915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0645
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2719: real time      0.2736
  RMM-DIIS:  cpu time      1.2058: real time      1.2150
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6578: real time      1.6751

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2617924E-03  (-0.2653508E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0904867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8507
  0.8507  0.8507

  free energy =  -0.180041541095E+04  energy without entropy=  -0.180041541095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2343: real time      0.2357
  RMM-DIIS:  cpu time      0.7660: real time      0.7715
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1297: real time      1.1372

 eigenvalue-minimisations  :  1060
 total energy-change (2. order) :-0.1587968E-04  (-0.3270544E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0904867 magnetization 

  free energy =  -0.180041542682E+04  energy without entropy=  -0.180041542682E+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      0.5819: real time      0.5855
    FORCOR:  cpu time      0.1126: real time      0.1130
    FORHAR:  cpu time      0.0729: 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  =     -1800.41542682 eV

  energy  without entropy=    -1800.41542682  energy(sigma->0) =    -1800.41542682
 
 d Force = 0.5892102E-01[ 0.285E-01, 0.893E-01]  d Energy = 0.5899110E-01-0.701E-04
 d Force = 0.1910766E+01[ 0.175E+01, 0.207E+01]  d Ewald  = 0.1910830E+01-0.644E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: 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     5.559257    0.989155
  FORCE total and by dimension   17.132676    5.474420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.415427  see above
  kinetic energy EKIN   =        10.256287
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.159140 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   269.679
 mean temperature <T/S>/<1/S>  :   269.679

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.991
    WAVPRE:  cpu time      0.1997: real time      0.2164
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135897.80 KBytes
  max/ min on nodes  :       6978.27       4328.12

    ORTHCH:  cpu time      0.2239: real time      0.2251
     LOOP+:  cpu time      8.6346: real time      8.7186


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8649: real time      2.8874
       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      2.9916: real time      3.0150

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1028672E+00  (-0.1940666E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0898083 magnetization 

  free energy =  -0.180051827819E+04  energy without entropy=  -0.180051827819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0875
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      1.0197: real time      1.0267
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4590: real time      1.4689

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1221118E-02  (-0.1289164E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0906062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7251
  0.7251

  free energy =  -0.180051949931E+04  energy without entropy=  -0.180051949931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2346: real time      0.2360
  RMM-DIIS:  cpu time      1.3072: real time      1.3269
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7223: real time      1.7444

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3335313E-03  (-0.3351064E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0912682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8456
  0.8456  0.8456

  free energy =  -0.180051983284E+04  energy without entropy=  -0.180051983284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0580
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2348: real time      0.2366
  RMM-DIIS:  cpu time      1.3132: real time      1.3199
    ORTHCH:  cpu time      0.0586: real time      0.0588
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6768: real time      1.6861

 eigenvalue-minimisations  :  1101
 total energy-change (2. order) :-0.2350345E-04  (-0.3661800E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0912682 magnetization 

  free energy =  -0.180051985634E+04  energy without entropy=  -0.180051985634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5871: real time      0.5904
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1800.51985634 eV

  energy  without entropy=    -1800.51985634  energy(sigma->0) =    -1800.51985634
 
 d Force = 0.1042759E+00[ 0.727E-01, 0.136E+00]  d Energy = 0.1044295E+00-0.154E-03
 d Force = 0.2102312E+01[ 0.194E+01, 0.227E+01]  d Ewald  = 0.2102401E+01-0.899E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     5.542060    0.979851
  FORCE total and by dimension   16.971523    5.462101
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.519856  see above
  kinetic energy EKIN   =        10.360167
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.159689 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.984
    WAVPRE:  cpu time      0.1960: real time      0.2024
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135890.78 KBytes
  max/ min on nodes  :       6979.53       4327.59

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      9.2006: real time      9.2829


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9203: real time      2.9409
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0440: real time      3.0657

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) :-0.1419913E+00  (-0.2197094E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0897605 magnetization 

  free energy =  -0.180066182414E+04  energy without entropy=  -0.180066182414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0801
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0165: real time      1.0237
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4580

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1187694E-02  (-0.1222210E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0906811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  0.7522

  free energy =  -0.180066301184E+04  energy without entropy=  -0.180066301184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.2289: real time      1.2382
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.6379: real time      1.6503

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.2840630E-03  (-0.2825601E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0912751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815  0.6815

  free energy =  -0.180066329590E+04  energy without entropy=  -0.180066329590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0678
    SETDIJ:  cpu time      0.0150: real time      0.0151
    EDDIAG:  cpu time      0.2770: real time      0.2785
  RMM-DIIS:  cpu time      0.7642: real time      0.7695
    ORTHCH:  cpu time      0.0552: real time      0.0557
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.1807: real time      1.1885

 eigenvalue-minimisations  :  1066
 total energy-change (2. order) :-0.2629671E-04  (-0.3134023E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0912751 magnetization 

  free energy =  -0.180066332220E+04  energy without entropy=  -0.180066332220E+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      0.5849: real time      0.5882
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1800.66332220 eV

  energy  without entropy=    -1800.66332220  energy(sigma->0) =    -1800.66332220
 
 d Force = 0.1433292E+00[ 0.110E+00, 0.177E+00]  d Energy = 0.1434659E+00-0.137E-03
 d Force = 0.2249127E+01[ 0.207E+01, 0.243E+01]  d Ewald  = 0.2249223E+01-0.966E-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     5.442023    0.965238
  FORCE total and by dimension   16.718412    5.369284
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.663322  see above
  kinetic energy EKIN   =        10.502909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.160413 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.977
    WAVPRE:  cpu time      0.1872: real time      0.2266
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135898.89 KBytes
  max/ min on nodes  :       6979.55       4328.30

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.6537: real time      8.7548


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7781: real time      2.7986
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9025: real time      2.9237

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1714949E+00  (-0.1889218E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0891061 magnetization 

  free energy =  -0.180083479078E+04  energy without entropy=  -0.180083479078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.1239: real time      1.1318
    ORTHCH:  cpu time      0.0615: real time      0.0619
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0635: real time      0.0639
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5537: real time      1.5654

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1162163E-02  (-0.1191017E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0903068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301

  free energy =  -0.180083595294E+04  energy without entropy=  -0.180083595294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2661: real time      0.2678
  RMM-DIIS:  cpu time      1.3109: real time      1.3212
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0590: real time      0.0593
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7742: real time      1.7874

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.2545886E-03  (-0.2549369E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0910671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5394
  0.5394  0.5394

  free energy =  -0.180083620753E+04  energy without entropy=  -0.180083620753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0727
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2504: real time      0.2520
  RMM-DIIS:  cpu time      0.7767: real time      0.7823
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1711: real time      1.1792

 eigenvalue-minimisations  :  1061
 total energy-change (2. order) :-0.2628392E-04  (-0.3084576E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0910671 magnetization 

  free energy =  -0.180083623381E+04  energy without entropy=  -0.180083623381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0552: real time      0.0555
    FORLOC:  cpu time      0.0403: real time      0.0404
    FORNL :  cpu time      0.6366: real time      0.6399
    FORCOR:  cpu time      0.1040: real time      0.1044
    FORHAR:  cpu time      0.0521: 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  =     -1800.83623381 eV

  energy  without entropy=    -1800.83623381  energy(sigma->0) =    -1800.83623381
 
 d Force = 0.1728977E+00[ 0.137E+00, 0.209E+00]  d Energy = 0.1729116E+00-0.140E-04
 d Force = 0.2337517E+01[ 0.215E+01, 0.253E+01]  d Ewald  = 0.2337614E+01-0.970E-04


--------------------------------------------------------------------------------------------------------


    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     5.270571    0.946842
  FORCE total and by dimension   16.399785    5.205198
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.836234  see above
  kinetic energy EKIN   =        10.675091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.161143 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.972
    WAVPRE:  cpu time      0.1969: real time      0.2029
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135895.52 KBytes
  max/ min on nodes  :       6980.39       4326.16

    ORTHCH:  cpu time      0.2311: real time      0.2323
     LOOP+:  cpu time      8.8239: real time      8.9143


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.7725: real time      2.7929
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8986: real time      2.9199

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1894257E+00  (-0.1760014E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0885780 magnetization 

  free energy =  -0.180102563325E+04  energy without entropy=  -0.180102563325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.0214: real time      1.0286
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4351: real time      1.4449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1213342E-02  (-0.1235553E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0897919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4443
  0.4443

  free energy =  -0.180102684660E+04  energy without entropy=  -0.180102684660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2661: real time      1.2750
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6773: real time      1.6887

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.2792500E-03  (-0.2828335E-03)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0905596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5286
  0.5286  0.5286

  free energy =  -0.180102712585E+04  energy without entropy=  -0.180102712585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      0.7616: real time      0.7669
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1203: real time      1.1278

 eigenvalue-minimisations  :  1062
 total energy-change (2. order) :-0.2486142E-04  (-0.3279714E-04)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0905596 magnetization 

  free energy =  -0.180102715071E+04  energy without entropy=  -0.180102715071E+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      0.5849: real time      0.5883
    FORCOR:  cpu time      0.1100: real time      0.1126
    FORHAR:  cpu time      0.0509: real time      0.0591
    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  =     -1801.02715071 eV

  energy  without entropy=    -1801.02715071  energy(sigma->0) =    -1801.02715071
 
 d Force = 0.1908132E+00[ 0.151E+00, 0.230E+00]  d Energy = 0.1909169E+00-0.104E-03
 d Force = 0.2357884E+01[ 0.215E+01, 0.257E+01]  d Ewald  = 0.2357975E+01-0.910E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0746: 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     5.032868    0.926373
  FORCE total and by dimension   16.045249    4.972622
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.027151  see above
  kinetic energy EKIN   =        10.865129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.162022 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.969
    WAVPRE:  cpu time      0.1898: real time      0.2473
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135894.41 KBytes
  max/ min on nodes  :       6980.09       4327.33

    ORTHCH:  cpu time      0.2243: real time      0.2255
     LOOP+:  cpu time      8.4836: real time      8.6159


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7722: real time      2.7912
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8978: real time      2.9178

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1943723E+00  (-0.2664782E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0871716 magnetization 

  free energy =  -0.180122149815E+04  energy without entropy=  -0.180122149815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0820
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.0206: real time      1.0278
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4555: real time      1.4667

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1514577E-02  (-0.1565555E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0888331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5459
  0.5459

  free energy =  -0.180122301273E+04  energy without entropy=  -0.180122301273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.2059: real time      1.2144
    ORTHCH:  cpu time      0.0571: 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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6182: real time      1.6294

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3397611E-03  (-0.3415608E-03)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0898583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8300
  0.8300  0.8300

  free energy =  -0.180122335249E+04  energy without entropy=  -0.180122335249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2345: real time      0.2359
  RMM-DIIS:  cpu time      0.8183: real time      0.8247
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1808: real time      1.1895

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.2718527E-04  (-0.4372845E-04)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0898583 magnetization 

  free energy =  -0.180122337967E+04  energy without entropy=  -0.180122337967E+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      0.5882: real time      0.5915
    FORCOR:  cpu time      0.1082: real time      0.1087
    FORHAR:  cpu time      0.0675: real time      0.0677
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.22337967 eV

  energy  without entropy=    -1801.22337967  energy(sigma->0) =    -1801.22337967
 
 d Force = 0.1961458E+00[ 0.153E+00, 0.239E+00]  d Energy = 0.1962290E+00-0.831E-04
 d Force = 0.2305307E+01[ 0.208E+01, 0.253E+01]  d Ewald  = 0.2305397E+01-0.906E-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     4.735554    0.905843
  FORCE total and by dimension   15.689655    4.676245
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.223380  see above
  kinetic energy EKIN   =        11.060508
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.162871 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.969
    WAVPRE:  cpu time      0.1885: real time      0.2113
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135887.27 KBytes
  max/ min on nodes  :       6978.52       4328.45

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.5231: real time      8.6057


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.0220: real time      3.0433
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.1481: real time      3.1702

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1871744E+00  (-0.2012946E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.0855799 magnetization 

  free energy =  -0.180141052693E+04  energy without entropy=  -0.180141052693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      1.0209: real time      1.0279
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4345: real time      1.4442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1541591E-02  (-0.1653577E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.0880293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7091
  0.7091

  free energy =  -0.180141206852E+04  energy without entropy=  -0.180141206852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0620
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.2090: real time      1.2176
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6222: real time      1.6348

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3879063E-03  (-0.3908154E-03)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.0893840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8632
  0.8632  0.8632

  free energy =  -0.180141245642E+04  energy without entropy=  -0.180141245642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      0.8071: real time      0.8129
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1662: real time      1.1744

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.2399681E-04  (-0.4498657E-04)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.0893840 magnetization 

  free energy =  -0.180141248042E+04  energy without entropy=  -0.180141248042E+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      0.5818: real time      0.5851
    FORCOR:  cpu time      0.0996: real time      0.0999
    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  =     -1801.41248042 eV

  energy  without entropy=    -1801.41248042  energy(sigma->0) =    -1801.41248042
 
 d Force = 0.1890092E+00[ 0.143E+00, 0.235E+00]  d Energy = 0.1891007E+00-0.915E-04
 d Force = 0.2179455E+01[ 0.194E+01, 0.242E+01]  d Ewald  = 0.2179561E+01-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0895


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.382288    0.887199
  FORCE total and by dimension   15.366734    4.318287
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.412480  see above
  kinetic energy EKIN   =        11.248822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.163658 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.970
    WAVPRE:  cpu time      0.1937: real time      0.2029
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135884.33 KBytes
  max/ min on nodes  :       6978.41       4325.47

    ORTHCH:  cpu time      0.2505: real time      0.2519
     LOOP+:  cpu time      8.7376: real time      8.8233


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0767
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9168: real time      2.9375
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0677: real time      3.0893

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1690080E+00  (-0.2404173E-02)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0865783 magnetization 

  free energy =  -0.180158146442E+04  energy without entropy=  -0.180158146442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0823
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2629: real time      0.2646
  RMM-DIIS:  cpu time      1.0454: real time      1.0525
    ORTHCH:  cpu time      0.0562: real time      0.0564
       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      1.5075: real time      1.5221

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1537435E-02  (-0.1580415E-02)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0880230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6910
  0.6910

  free energy =  -0.180158300186E+04  energy without entropy=  -0.180158300186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2325: real time      0.2343
  RMM-DIIS:  cpu time      1.1957: real time      1.2042
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6096: real time      1.6209

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3031588E-03  (-0.3073158E-03)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0888112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428  0.6428

  free energy =  -0.180158330501E+04  energy without entropy=  -0.180158330501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2920: real time      0.2938
  RMM-DIIS:  cpu time      0.7938: real time      0.7993
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2133: real time      1.2216

 eigenvalue-minimisations  :  1113
 total energy-change (2. order) :-0.3224378E-04  (-0.4026169E-04)
 number of electron    1199.9999944 magnetization 
 augmentation part      -32.0888112 magnetization 

  free energy =  -0.180158333726E+04  energy without entropy=  -0.180158333726E+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      0.5859: real time      0.5891
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1801.58333726 eV

  energy  without entropy=    -1801.58333726  energy(sigma->0) =    -1801.58333726
 
 d Force = 0.1707631E+00[ 0.122E+00, 0.219E+00]  d Energy = 0.1708568E+00-0.938E-04
 d Force = 0.1984440E+01[ 0.173E+01, 0.224E+01]  d Ewald  = 0.1984573E+01-0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: 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     3.977412    0.871823
  FORCE total and by dimension   15.100417    3.901544
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.583337  see above
  kinetic energy EKIN   =        11.419007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.164330 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.967 BETA=-0.974
    WAVPRE:  cpu time      0.1861: real time      0.2264
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135888.06 KBytes
  max/ min on nodes  :       6978.54       4324.66

    ORTHCH:  cpu time      0.2697: real time      0.2711
     LOOP+:  cpu time      8.7832: real time      8.8909


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8423: real time      2.8621
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9655: real time      2.9861

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1414105E+00  (-0.2055245E-02)
 number of electron    1199.9999940 magnetization 
 augmentation part      -32.0868250 magnetization 

  free energy =  -0.180172471554E+04  energy without entropy=  -0.180172471554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1199: real time      0.1224
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0997: real time      1.1083
    ORTHCH:  cpu time      0.0651: real time      0.0655
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0643: real time      0.0647
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5931: real time      1.6065

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1552439E-02  (-0.1580720E-02)
 number of electron    1199.9999940 magnetization 
 augmentation part      -32.0880211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5563
  0.5563

  free energy =  -0.180172626798E+04  energy without entropy=  -0.180172626798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0650
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2693: real time      0.2712
  RMM-DIIS:  cpu time      1.3130: real time      1.3222
    ORTHCH:  cpu time      0.0612: real time      0.0616
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0594: real time      0.0597
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7834: real time      1.7958

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.2918731E-03  (-0.2993399E-03)
 number of electron    1199.9999940 magnetization 
 augmentation part      -32.0887573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4514
  0.4514  0.4514

  free energy =  -0.180172655985E+04  energy without entropy=  -0.180172655985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0633
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2541: real time      0.2558
  RMM-DIIS:  cpu time      0.8380: real time      0.8438
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2267: real time      1.2350

 eigenvalue-minimisations  :  1114
 total energy-change (2. order) :-0.3529266E-04  (-0.4112816E-04)
 number of electron    1199.9999940 magnetization 
 augmentation part      -32.0887573 magnetization 

  free energy =  -0.180172659514E+04  energy without entropy=  -0.180172659514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0565
    FORLOC:  cpu time      0.0403: real time      0.0404
    FORNL :  cpu time      0.6076: real time      0.6173
    FORCOR:  cpu time      0.1035: real time      0.1039
    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  =     -1801.72659514 eV

  energy  without entropy=    -1801.72659514  energy(sigma->0) =    -1801.72659514
 
 d Force = 0.1431433E+00[ 0.926E-01, 0.194E+00]  d Energy = 0.1432579E+00-0.115E-03
 d Force = 0.1728042E+01[ 0.146E+01, 0.200E+01]  d Ewald  = 0.1728214E+01-0.172E-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     3.522839    0.861214
  FORCE total and by dimension   14.916660    3.427031
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.726595  see above
  kinetic energy EKIN   =        11.561722
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.164873 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.979
    WAVPRE:  cpu time      0.1896: real time      0.2236
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135881.46 KBytes
  max/ min on nodes  :       6979.08       4324.83

    ORTHCH:  cpu time      0.2320: real time      0.2333
     LOOP+:  cpu time      8.9558: real time      9.0618


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7826: real time      2.8024
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9051: real time      2.9259

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1062741E+00  (-0.2045585E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0866444 magnetization 

  free energy =  -0.180183283390E+04  energy without entropy=  -0.180183283390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0933
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.0883: real time      1.1348
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5320: real time      1.5811

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1802817E-02  (-0.1831519E-02)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0880918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3498
  0.3498

  free energy =  -0.180183463672E+04  energy without entropy=  -0.180183463672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0669: real time      0.0674
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2833: real time      0.2855
  RMM-DIIS:  cpu time      1.2184: real time      1.2267
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6944: real time      1.7059

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3995377E-03  (-0.4054249E-03)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0890189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4925
  0.4925  0.4925

  free energy =  -0.180183503626E+04  energy without entropy=  -0.180183503626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8179: real time      0.8237
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1756: real time      1.1836

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.3083124E-04  (-0.4576448E-04)
 number of electron    1199.9999942 magnetization 
 augmentation part      -32.0890189 magnetization 

  free energy =  -0.180183506709E+04  energy without entropy=  -0.180183506709E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0386: real time      0.0386
    FORNL :  cpu time      0.5866: real time      0.5899
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1801.83506709 eV

  energy  without entropy=    -1801.83506709  energy(sigma->0) =    -1801.83506709
 
 d Force = 0.1082595E+00[ 0.561E-01, 0.160E+00]  d Energy = 0.1084719E+00-0.212E-03
 d Force = 0.1420686E+01[ 0.114E+01, 0.170E+01]  d Ewald  = 0.1420916E+01-0.230E-03


--------------------------------------------------------------------------------------------------------


    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     3.036900    0.856157
  FORCE total and by dimension   14.829066    2.896755
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.835067  see above
  kinetic energy EKIN   =        11.669722
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165345 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1959: real time      0.2027
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135870.08 KBytes
  max/ min on nodes  :       6977.33       4324.02

    ORTHCH:  cpu time      0.2238: real time      0.2254
     LOOP+:  cpu time      8.6589: real time      8.7655


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8223: real time      2.8433
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9468: real time      2.9686

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.6736542E-01  (-0.2247621E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0866453 magnetization 

  free energy =  -0.180190240168E+04  energy without entropy=  -0.180190240168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0618
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2919: real time      0.2937
  RMM-DIIS:  cpu time      1.0712: real time      1.0798
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5515: real time      1.5642

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1686985E-02  (-0.1758282E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0882563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4677
  0.4677

  free energy =  -0.180190408866E+04  energy without entropy=  -0.180190408866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2497: real time      0.2513
  RMM-DIIS:  cpu time      1.2533: real time      1.2618
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6898: real time      1.7012

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3423497E-03  (-0.3483755E-03)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0891977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8624
  0.8624  0.8624

  free energy =  -0.180190443101E+04  energy without entropy=  -0.180190443101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2820: real time      0.2836
  RMM-DIIS:  cpu time      0.8237: real time      0.8294
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2345: real time      1.2426

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.2458371E-04  (-0.4878785E-04)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0891977 magnetization 

  free energy =  -0.180190445560E+04  energy without entropy=  -0.180190445560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0541: real time      0.0544
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5878: real time      0.5912
    FORCOR:  cpu time      0.1020: real time      0.1024
    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  =     -1801.90445560 eV

  energy  without entropy=    -1801.90445560  energy(sigma->0) =    -1801.90445560
 
 d Force = 0.6906000E-01[ 0.163E-01, 0.122E+00]  d Energy = 0.6938851E-01-0.329E-03
 d Force = 0.1075155E+01[ 0.786E+00, 0.136E+01]  d Ewald  = 0.1075439E+01-0.284E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: 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     2.912188    0.856996
  FORCE total and by dimension   14.843603    2.514892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.904456  see above
  kinetic energy EKIN   =        11.738696
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165760 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   287.464
 mean temperature <T/S>/<1/S>  :   287.464

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1993: real time      0.2491
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135872.13 KBytes
  max/ min on nodes  :       6977.35       4324.65

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.7853: real time      8.8999


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8901: real time      2.9115
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.0166: real time      3.0389

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2642989E-01  (-0.2265363E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0875161 magnetization 

  free energy =  -0.180193086090E+04  energy without entropy=  -0.180193086090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0886
    SETDIJ:  cpu time      0.0173: real time      0.0189
    EDDIAG:  cpu time      0.2575: real time      0.2595
  RMM-DIIS:  cpu time      1.0221: real time      1.0295
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4933: real time      1.5057

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1626824E-02  (-0.1843146E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0893395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  0.7766

  free energy =  -0.180193248773E+04  energy without entropy=  -0.180193248773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.1935: real time      1.2022
    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      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6041: real time      1.6154

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3299755E-03  (-0.3393497E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0903365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9543
  0.9543  0.9543

  free energy =  -0.180193281770E+04  energy without entropy=  -0.180193281770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2666: real time      0.2686
  RMM-DIIS:  cpu time      0.8815: real time      0.8880
    ORTHCH:  cpu time      0.0555: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2760: real time      1.2857

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.2309908E-04  (-0.5084886E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0903365 magnetization 

  free energy =  -0.180193284080E+04  energy without entropy=  -0.180193284080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5847: real time      0.5880
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0493: 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  =     -1801.93284080 eV

  energy  without entropy=    -1801.93284080  energy(sigma->0) =    -1801.93284080
 
 d Force = 0.2819749E-01[-0.249E-01, 0.813E-01]  d Energy = 0.2838521E-01-0.188E-03
 d Force = 0.7054389E+00[ 0.411E+00, 0.100E+01]  d Ewald  = 0.7057934E+00-0.354E-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     3.080055    0.863600
  FORCE total and by dimension   14.957990    2.650836
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.932841  see above
  kinetic energy EKIN   =        11.766982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165859 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1940: real time      0.2009
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135877.81 KBytes
  max/ min on nodes  :       6976.80       4324.20

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      8.7380: real time      8.8120


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9283: real time      2.9508
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.0527: real time      3.0761

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.1386251E-01  (-0.2331941E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0915063 magnetization 

  free energy =  -0.180191895520E+04  energy without entropy=  -0.180191895520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0961
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2267: real time      0.2283
  RMM-DIIS:  cpu time      1.0171: real time      1.0249
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4596: real time      1.4709

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1806712E-02  (-0.1860530E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0915604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  0.7967

  free energy =  -0.180192076191E+04  energy without entropy=  -0.180192076191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      1.2047: real time      1.2142
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0797: real time      0.0804
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6492: real time      1.6619

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3377716E-03  (-0.3458957E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0916753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  0.7591  0.7591

  free energy =  -0.180192109968E+04  energy without entropy=  -0.180192109968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      0.8366: real time      0.8433
    ORTHCH:  cpu time      0.0598: real time      0.0601
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2001: real time      1.2094

 eigenvalue-minimisations  :  1113
 total energy-change (2. order) :-0.3369827E-04  (-0.4226706E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0916753 magnetization 

  free energy =  -0.180192113338E+04  energy without entropy=  -0.180192113338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0598: real time      0.0601
    FORLOC:  cpu time      0.0427: real time      0.0428
    FORNL :  cpu time      0.6468: real time      0.6508
    FORCOR:  cpu time      0.1116: real time      0.1121
    FORHAR:  cpu time      0.0534: 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  =     -1801.92113338 eV

  energy  without entropy=    -1801.92113338  energy(sigma->0) =    -1801.92113338
 
 d Force =-0.1191038E-01[-0.647E-01, 0.408E-01]  d Energy =-0.1170742E-01-0.203E-03
 d Force = 0.3263404E+00[ 0.294E-01, 0.623E+00]  d Ewald  = 0.3267428E+00-0.402E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0800: 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     3.218199    0.875617
  FORCE total and by dimension   15.166132    2.882785
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.921133  see above
  kinetic energy EKIN   =        11.755328
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165805 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.2108: real time      0.2197
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135882.28 KBytes
  max/ min on nodes  :       6977.29       4325.68

    ORTHCH:  cpu time      0.2334: real time      0.2350
     LOOP+:  cpu time      8.8309: real time      8.9085


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8940: real time      2.9148
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0206: real time      3.0423

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.5117887E-01  (-0.2246225E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0920860 magnetization 

  free energy =  -0.180186992081E+04  energy without entropy=  -0.180186992081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0241: real time      1.0327
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4378: real time      1.4498

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2171456E-02  (-0.2220414E-02)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0929305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470

  free energy =  -0.180187209227E+04  energy without entropy=  -0.180187209227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      1.2186: real time      1.2269
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6300: real time      1.6411

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4767552E-03  (-0.4816125E-03)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0934377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5356
  0.5356  0.5356

  free energy =  -0.180187256902E+04  energy without entropy=  -0.180187256902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      0.8518: real time      0.8579
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2124: real time      1.2208

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.3915135E-04  (-0.4757555E-04)
 number of electron    1199.9999958 magnetization 
 augmentation part      -32.0934377 magnetization 

  free energy =  -0.180187260817E+04  energy without entropy=  -0.180187260817E+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      0.5864: real time      0.5901
    FORCOR:  cpu time      0.1110: real time      0.1114
    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  =     -1801.87260817 eV

  energy  without entropy=    -1801.87260817  energy(sigma->0) =    -1801.87260817
 
 d Force =-0.4872943E-01[-0.101E+00, 0.313E-02]  d Energy =-0.4852520E-01-0.204E-03
 d Force =-0.4721966E-01[-0.344E+00, 0.249E+00]  d Ewald  =-0.4676672E-01-0.453E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0739: 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     3.324804    0.892311
  FORCE total and by dimension   15.455273    3.102898
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.872608  see above
  kinetic energy EKIN   =        11.707008
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165600 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.017
    WAVPRE:  cpu time      0.1850: real time      0.2231
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135888.12 KBytes
  max/ min on nodes  :       6977.15       4325.20

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6487: real time      8.7547


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9451: real time      2.9667
       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      3.0707: real time      3.0931

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.8190079E-01  (-0.2321317E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0950552 magnetization 

  free energy =  -0.180179066823E+04  energy without entropy=  -0.180179066823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0632
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      1.0603: real time      1.0675
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0009: real time      0.0063
    --------------------------------------------
      LOOP:  cpu time      1.4719: real time      1.4915

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939930E-02  (-0.1969518E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0950954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3936
  0.3936

  free energy =  -0.180179260816E+04  energy without entropy=  -0.180179260816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.2082: real time      1.2227
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6183: real time      1.6353

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3617273E-03  (-0.3677046E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0951296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5658
  0.5658  0.5658

  free energy =  -0.180179296989E+04  energy without entropy=  -0.180179296989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8611: real time      0.8680
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2178: real time      1.2270

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.3319694E-04  (-0.4472330E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0951296 magnetization 

  free energy =  -0.180179300308E+04  energy without entropy=  -0.180179300308E+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      0.5826: real time      0.5862
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1801.79300308 eV

  energy  without entropy=    -1801.79300308  energy(sigma->0) =    -1801.79300308
 
 d Force =-0.7998968E-01[-0.130E+00,-0.295E-01]  d Energy =-0.7960509E-01-0.385E-03
 d Force =-0.4008967E+00[-0.694E+00,-0.107E+00]  d Ewald  =-0.4004137E+00-0.483E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: 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     3.391896    0.912144
  FORCE total and by dimension   15.798804    3.309608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.793003  see above
  kinetic energy EKIN   =        11.627548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165455 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.022
    WAVPRE:  cpu time      0.1931: real time      0.2013
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135891.41 KBytes
  max/ min on nodes  :       6973.93       4324.93

    ORTHCH:  cpu time      0.2237: real time      0.2252
     LOOP+:  cpu time      8.7235: real time      8.8157


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9864: real time      3.0080
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1095: real time      3.1319

 eigenvalue-minimisations  :  2964
 total energy-change (2. order) : 0.1055155E+00  (-0.2426689E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0968483 magnetization 

  free energy =  -0.180168745442E+04  energy without entropy=  -0.180168745442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0959: real time      0.0964
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0225: real time      1.0298
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4717: real time      1.4817

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1825086E-02  (-0.1929115E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0972612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5331
  0.5331

  free energy =  -0.180168927951E+04  energy without entropy=  -0.180168927951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2343: real time      0.2357
  RMM-DIIS:  cpu time      1.2118: real time      1.2213
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6263: real time      1.6384

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3433982E-03  (-0.3503572E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0975786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8985
  0.8985  0.8985

  free energy =  -0.180168962291E+04  energy without entropy=  -0.180168962291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      0.7976: real time      0.8053
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1613: real time      1.1713

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) :-0.2405282E-04  (-0.4719109E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0975786 magnetization 

  free energy =  -0.180168964696E+04  energy without entropy=  -0.180168964696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0621: real time      0.0625
    FORLOC:  cpu time      0.0450: real time      0.0454
    FORNL :  cpu time      0.7008: real time      0.7059
    FORCOR:  cpu time      0.1166: real time      0.1171
    FORHAR:  cpu time      0.0598: 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  =     -1801.68964696 eV

  energy  without entropy=    -1801.68964696  energy(sigma->0) =    -1801.68964696
 
 d Force =-0.1036734E+00[-0.152E+00,-0.552E-01]  d Energy =-0.1033561E+00-0.317E-03
 d Force =-0.7218088E+00[-0.101E+01,-0.434E+00]  d Ewald  =-0.7213082E+00-0.501E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0843: 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     3.574150    0.934080
  FORCE total and by dimension   16.178736    3.498978
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.689647  see above
  kinetic energy EKIN   =        11.524489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165158 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.025
    WAVPRE:  cpu time      0.2119: real time      0.2571
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135888.12 KBytes
  max/ min on nodes  :       6973.12       4321.62

    ORTHCH:  cpu time      0.2559: real time      0.2575
     LOOP+:  cpu time      8.9394: real time      9.0529


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0631
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      3.2589: real time      3.2828
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3901: real time      3.4152

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.1206872E+00  (-0.2459561E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0996137 magnetization 

  free energy =  -0.180156893571E+04  energy without entropy=  -0.180156893571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0801
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2443: real time      0.2460
  RMM-DIIS:  cpu time      1.4925: real time      1.5012
    ORTHCH:  cpu time      0.7446: real time      0.7470
       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      2.6271: real time      2.6407

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2013304E-02  (-0.2159456E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0995253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7488
  0.7488

  free energy =  -0.180157094901E+04  energy without entropy=  -0.180157094901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.2002: real time      1.2088
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6138: real time      1.6251

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4200280E-03  (-0.4279939E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0996674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8826
  0.8826  0.8826

  free energy =  -0.180157136904E+04  energy without entropy=  -0.180157136904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.8149: real time      0.8239
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1737: real time      1.1850

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.3153225E-04  (-0.5000287E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0996674 magnetization 

  free energy =  -0.180157140058E+04  energy without entropy=  -0.180157140058E+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      0.5816: real time      0.5848
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1801.57140058 eV

  energy  without entropy=    -1801.57140058  energy(sigma->0) =    -1801.57140058
 
 d Force =-0.1184571E+00[-0.165E+00,-0.720E-01]  d Energy =-0.1182464E+00-0.211E-03
 d Force =-0.9990368E+00[-0.128E+01,-0.718E+00]  d Ewald  =-0.9985289E+00-0.508E-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     3.735758    0.956424
  FORCE total and by dimension   16.565751    3.653873
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.571401  see above
  kinetic energy EKIN   =        11.406692
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.164709 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.026
    WAVPRE:  cpu time      0.1970: real time      0.2336
    FEWALD:  cpu time      0.0096: real time      0.0096

 real space projection operators:
  total allocation   :     135884.34 KBytes
  max/ min on nodes  :       6972.48       4321.90

    ORTHCH:  cpu time      0.2519: real time      0.2536
     LOOP+:  cpu time     10.1820: real time     10.2893


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0726
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8384: real time      2.8590
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0611: real time      0.0613
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9872: real time      3.0087

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1261260E+00  (-0.3157108E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1021126 magnetization 

  free energy =  -0.180144524308E+04  energy without entropy=  -0.180144524308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2985: real time      0.3002
  RMM-DIIS:  cpu time      1.0217: real time      1.0298
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.5017: real time      1.5127

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2035964E-02  (-0.2077897E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1019284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  0.7886

  free energy =  -0.180144727904E+04  energy without entropy=  -0.180144727904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.2103: real time      1.2192
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6220: real time      1.6334

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3795231E-03  (-0.3811280E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1019253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  0.7773  0.7773

  free energy =  -0.180144765856E+04  energy without entropy=  -0.180144765856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      0.8272: real time      0.8329
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.1864: real time      1.1946

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.4247319E-04  (-0.4808772E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1019253 magnetization 

  free energy =  -0.180144770104E+04  energy without entropy=  -0.180144770104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5867: real time      0.5898
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0510: real time      0.0520
    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  =     -1801.44770104 eV

  energy  without entropy=    -1801.44770104  energy(sigma->0) =    -1801.44770104
 
 d Force =-0.1238935E+00[-0.168E+00,-0.794E-01]  d Energy =-0.1236995E+00-0.194E-03
 d Force =-0.1224632E+01[-0.150E+01,-0.952E+00]  d Ewald  =-0.1224134E+01-0.497E-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     4.049621    0.977723
  FORCE total and by dimension   16.934667    3.774903
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.447701  see above
  kinetic energy EKIN   =        11.283455
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.164246 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.025
    WAVPRE:  cpu time      0.2123: real time      0.2477
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135888.02 KBytes
  max/ min on nodes  :       6972.70       4321.80

    ORTHCH:  cpu time      0.2358: real time      0.2371
     LOOP+:  cpu time      8.6815: real time      8.7786


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.1058: real time      3.1275
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2311: real time      3.2536

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1221929E+00  (-0.2346363E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1041201 magnetization 

  free energy =  -0.180132546563E+04  energy without entropy=  -0.180132546563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2324
  RMM-DIIS:  cpu time      1.0128: real time      1.0200
    ORTHCH:  cpu time      0.0562: real time      0.0569
       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      1.4232: real time      1.4336

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1924494E-02  (-0.1984379E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1038731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6944
  0.6944

  free energy =  -0.180132739013E+04  energy without entropy=  -0.180132739013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.2062: real time      1.2149
    ORTHCH:  cpu time      0.0585: real time      0.0588
       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      1.6194: real time      1.6305

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3678578E-03  (-0.3698469E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1038651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744  0.6744

  free energy =  -0.180132775798E+04  energy without entropy=  -0.180132775798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.8050: real time      0.8113
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1647: real time      1.1732

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.3631795E-04  (-0.4503052E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1038651 magnetization 

  free energy =  -0.180132779430E+04  energy without entropy=  -0.180132779430E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.6804: real time      0.6852
    FORCOR:  cpu time      0.1191: real time      0.1197
    FORHAR:  cpu time      0.0609: 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  =     -1801.32779430 eV

  energy  without entropy=    -1801.32779430  energy(sigma->0) =    -1801.32779430
 
 d Force =-0.1201763E+00[-0.163E+00,-0.776E-01]  d Energy =-0.1199067E+00-0.270E-03
 d Force =-0.1394156E+01[-0.166E+01,-0.113E+01]  d Ewald  =-0.1393668E+01-0.488E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0867: 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     4.368284    0.996670
  FORCE total and by dimension   17.262835    3.861387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.327794  see above
  kinetic energy EKIN   =        11.163879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.163915 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.021
    WAVPRE:  cpu time      0.2108: real time      0.2641
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135900.73 KBytes
  max/ min on nodes  :       6972.59       4324.23

    ORTHCH:  cpu time      0.2569: real time      0.2585
     LOOP+:  cpu time      8.9776: real time      9.0958


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0648
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      3.0226: real time      3.0449
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1578: real time      3.1811

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1100250E+00  (-0.2334483E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1057408 magnetization 

  free energy =  -0.180121773301E+04  energy without entropy=  -0.180121773301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0826
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2778: real time      0.2796
  RMM-DIIS:  cpu time      1.0648: real time      1.0718
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5511: real time      1.5614

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1845786E-02  (-0.1874056E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1056374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4544
  0.4544

  free energy =  -0.180121957879E+04  energy without entropy=  -0.180121957879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0786
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2353: real time      0.2369
  RMM-DIIS:  cpu time      1.2179: real time      1.2281
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0533: real time      0.0535
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6557: real time      1.6685

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3328327E-03  (-0.3336285E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1056451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597  0.6597

  free energy =  -0.180121991163E+04  energy without entropy=  -0.180121991163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      0.8051: real time      0.8109
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1648: real time      1.1729

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.3690761E-04  (-0.4691276E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1056451 magnetization 

  free energy =  -0.180121994853E+04  energy without entropy=  -0.180121994853E+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      0.5877: real time      0.5910
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1801.21994853 eV

  energy  without entropy=    -1801.21994853  energy(sigma->0) =    -1801.21994853
 
 d Force =-0.1081379E+00[-0.149E+00,-0.672E-01]  d Energy =-0.1078458E+00-0.292E-03
 d Force =-0.1506837E+01[-0.176E+01,-0.125E+01]  d Ewald  =-0.1506355E+01-0.482E-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     4.634181    1.012167
  FORCE total and by dimension   17.531242    3.955771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.219949  see above
  kinetic energy EKIN   =        11.056240
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.163708 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.017
    WAVPRE:  cpu time      0.1886: real time      0.2251
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135889.72 KBytes
  max/ min on nodes  :       6973.02       4322.63

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.8760: real time      8.9762


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9452: real time      2.9666
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0647: real time      0.0650
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0847: real time      3.1070

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.9117470E-01  (-0.1791406E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1070813 magnetization 

  free energy =  -0.180112873693E+04  energy without entropy=  -0.180112873693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0205: real time      1.0281
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1757539E-02  (-0.1820608E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1071141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5408
  0.5408

  free energy =  -0.180113049447E+04  energy without entropy=  -0.180113049447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.2192: real time      1.2274
    ORTHCH:  cpu time      0.0924: real time      0.0929
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6687: real time      1.6797

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4243137E-03  (-0.4262882E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1072805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8458
  0.8458  0.8458

  free energy =  -0.180113091878E+04  energy without entropy=  -0.180113091878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.7946: real time      0.8010
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.1516: real time      1.1603

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.3017782E-04  (-0.4552593E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1072805 magnetization 

  free energy =  -0.180113094896E+04  energy without entropy=  -0.180113094896E+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      0.5851: real time      0.5884
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1801.13094896 eV

  energy  without entropy=    -1801.13094896  energy(sigma->0) =    -1801.13094896
 
 d Force =-0.8929714E-01[-0.129E+00,-0.495E-01]  d Energy =-0.8899958E-01-0.298E-03
 d Force =-0.1565754E+01[-0.182E+01,-0.132E+01]  d Ewald  =-0.1565279E+01-0.475E-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     4.831786    1.023124
  FORCE total and by dimension   17.721021    4.111636
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.130949  see above
  kinetic energy EKIN   =        10.967298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.163651 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   295.632
 mean temperature <T/S>/<1/S>  :   295.632

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.011
    WAVPRE:  cpu time      0.2006: real time      0.2779
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135884.89 KBytes
  max/ min on nodes  :       6972.73       4323.73

    ORTHCH:  cpu time      0.2228: real time      0.2245
     LOOP+:  cpu time      8.6940: real time      8.8339


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.2892: real time      3.3149
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.4213: real time      3.4480

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.6795633E-01  (-0.2539556E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1079697 magnetization 

  free energy =  -0.180106296245E+04  energy without entropy=  -0.180106296245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2452: real time      0.2468
  RMM-DIIS:  cpu time      1.0664: real time      1.0737
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5004: real time      1.5105

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1665121E-02  (-0.1756481E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1081829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7201
  0.7201

  free energy =  -0.180106462757E+04  energy without entropy=  -0.180106462757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2355: real time      0.2386
  RMM-DIIS:  cpu time      1.2861: real time      1.2956
    ORTHCH:  cpu time      0.0605: real time      0.0608
       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      1.7076: real time      1.7213

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3335626E-03  (-0.3341718E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1084282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8787
  0.8787  0.8787

  free energy =  -0.180106496114E+04  energy without entropy=  -0.180106496114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      0.8138: real time      0.8194
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1750: real time      1.1830

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.2965278E-04  (-0.4460369E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1084282 magnetization 

  free energy =  -0.180106499079E+04  energy without entropy=  -0.180106499079E+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      0.5873: real time      0.5905
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1801.06499079 eV

  energy  without entropy=    -1801.06499079  energy(sigma->0) =    -1801.06499079
 
 d Force =-0.6616694E-01[-0.106E+00,-0.267E-01]  d Energy =-0.6595817E-01-0.209E-03
 d Force =-0.1577907E+01[-0.182E+01,-0.133E+01]  d Ewald  =-0.1577431E+01-0.475E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     4.940071    1.029597
  FORCE total and by dimension   17.833140    4.221550
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.064991  see above
  kinetic energy EKIN   =        10.901330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.163661 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.006
    WAVPRE:  cpu time      0.1865: real time      0.2282
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135894.02 KBytes
  max/ min on nodes  :       6972.77       4322.70

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      9.1488: real time      9.2684


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8458: real time      2.8661
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9703: real time      2.9916

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.4292621E-01  (-0.1808366E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1088428 magnetization 

  free energy =  -0.180102203492E+04  energy without entropy=  -0.180102203492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0826
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0227: real time      1.0296
    ORTHCH:  cpu time      0.0582: real time      0.0586
       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      1.4565: real time      1.4662

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1459648E-02  (-0.1492942E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1090936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  0.7917

  free energy =  -0.180102349457E+04  energy without entropy=  -0.180102349457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.1866: real time      1.1953
    ORTHCH:  cpu time      0.0563: real time      0.0565
       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      1.5978: real time      1.6090

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.2969229E-03  (-0.2982076E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1093069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7177
  0.7177  0.7177

  free energy =  -0.180102379149E+04  energy without entropy=  -0.180102379149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.8339: real time      0.8404
    ORTHCH:  cpu time      0.0549: real time      0.0551
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1912: real time      1.2000

 eigenvalue-minimisations  :  1082
 total energy-change (2. order) :-0.3256076E-04  (-0.3720550E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1093069 magnetization 

  free energy =  -0.180102382406E+04  energy without entropy=  -0.180102382406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0616: real time      0.0619
    FORLOC:  cpu time      0.0580: real time      0.0583
    FORNL :  cpu time      0.5948: real time      0.5982
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1801.02382406 eV

  energy  without entropy=    -1801.02382406  energy(sigma->0) =    -1801.02382406
 
 d Force =-0.4140671E-01[-0.811E-01,-0.169E-02]  d Energy =-0.4116673E-01-0.240E-03
 d Force =-0.1552811E+01[-0.180E+01,-0.131E+01]  d Ewald  =-0.1552335E+01-0.476E-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     4.970885    1.031710
  FORCE total and by dimension   17.869736    4.392668
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.023824  see above
  kinetic energy EKIN   =        10.859962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.163862 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.1895: real time      0.2295
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135900.84 KBytes
  max/ min on nodes  :       6974.20       4324.94

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.5977: real time      8.7163


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8304: real time      2.8511
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9525: real time      2.9740

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1922346E-01  (-0.1616738E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1088580 magnetization 

  free energy =  -0.180100456803E+04  energy without entropy=  -0.180100456803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0900
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.0207: real time      1.0286
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4601: real time      1.4706

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1495693E-02  (-0.1533599E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1094406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.6526

  free energy =  -0.180100606372E+04  energy without entropy=  -0.180100606372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2303: real time      0.2350
  RMM-DIIS:  cpu time      1.2157: real time      1.2256
    ORTHCH:  cpu time      0.0675: real time      0.0678
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0763: real time      0.0767
    MIXING:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.6646: real time      1.6805

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3561933E-03  (-0.3583526E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1098785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5698
  0.5698  0.5698

  free energy =  -0.180100641992E+04  energy without entropy=  -0.180100641992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0669
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.7832: real time      0.7898
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1451: real time      1.1551

 eigenvalue-minimisations  :  1076
 total energy-change (2. order) :-0.3052790E-04  (-0.3616479E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1098785 magnetization 

  free energy =  -0.180100645044E+04  energy without entropy=  -0.180100645044E+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      0.5894: real time      0.5931
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1801.00645044 eV

  energy  without entropy=    -1801.00645044  energy(sigma->0) =    -1801.00645044
 
 d Force =-0.1765002E-01[-0.585E-01, 0.232E-01]  d Energy =-0.1737361E-01-0.276E-03
 d Force =-0.1502047E+01[-0.175E+01,-0.126E+01]  d Ewald  =-0.1501571E+01-0.476E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0745


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.916825    1.029778
  FORCE total and by dimension   17.836284    4.445672
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.006450  see above
  kinetic energy EKIN   =        10.842207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.164243 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1960: real time      0.2028
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135899.91 KBytes
  max/ min on nodes  :       6974.78       4323.17

    ORTHCH:  cpu time      0.2236: real time      0.2251
     LOOP+:  cpu time      8.5738: real time      8.6481


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      3.0522: real time      3.0773
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1832: real time      3.2092

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1273871E-02  (-0.2380054E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1093418 magnetization 

  free energy =  -0.180100769379E+04  energy without entropy=  -0.180100769379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2423: real time      0.2440
  RMM-DIIS:  cpu time      1.0506: real time      1.0578
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4770: real time      1.4871

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1582957E-02  (-0.1607217E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1097645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4569
  0.4569

  free energy =  -0.180100927675E+04  energy without entropy=  -0.180100927675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2356: real time      0.2370
  RMM-DIIS:  cpu time      1.2696: real time      1.2805
    ORTHCH:  cpu time      0.0558: real time      0.0561
       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      1.6880: real time      1.7015

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3383957E-03  (-0.3394886E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1101595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551  0.6551

  free energy =  -0.180100961514E+04  energy without entropy=  -0.180100961514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0728: real time      0.0735
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      0.7970: real time      0.8026
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1711: real time      1.1791

 eigenvalue-minimisations  :  1103
 total energy-change (2. order) :-0.2980003E-04  (-0.3922873E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1101595 magnetization 

  free energy =  -0.180100964494E+04  energy without entropy=  -0.180100964494E+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      0.5862: real time      0.5895
    FORCOR:  cpu time      0.1039: real time      0.1045
    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  =     -1801.00964494 eV

  energy  without entropy=    -1801.00964494  energy(sigma->0) =    -1801.00964494
 
 d Force = 0.2841219E-02[-0.393E-01, 0.450E-01]  d Energy = 0.3194497E-02-0.353E-03
 d Force =-0.1437577E+01[-0.169E+01,-0.119E+01]  d Ewald  =-0.1437102E+01-0.475E-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     4.781966    1.024740
  FORCE total and by dimension   17.749016    4.385869
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.009645  see above
  kinetic energy EKIN   =        10.844832
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.164813 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
    WAVPRE:  cpu time      0.1886: real time      0.2224
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135897.66 KBytes
  max/ min on nodes  :       6972.77       4323.70

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      8.8675: real time      8.9693


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.9008: real time      2.9211
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0256: real time      3.0468

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1709759E-01  (-0.2306476E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1094103 magnetization 

  free energy =  -0.180102671273E+04  energy without entropy=  -0.180102671273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0277: real time      1.0348
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4414: real time      1.4513

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1476069E-02  (-0.1568662E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1098508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6707
  0.6707

  free energy =  -0.180102818880E+04  energy without entropy=  -0.180102818880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.1866: real time      1.1949
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5984: real time      1.6094

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3083883E-03  (-0.3106206E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1103125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9769
  0.9769  0.9769

  free energy =  -0.180102849719E+04  energy without entropy=  -0.180102849719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      0.8112: real time      0.8165
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.1706: real time      1.1792

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.2551809E-04  (-0.4161380E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1103125 magnetization 

  free energy =  -0.180102852271E+04  energy without entropy=  -0.180102852271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5839: real time      0.5877
    FORCOR:  cpu time      0.1022: real time      0.1026
    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  =     -1801.02852271 eV

  energy  without entropy=    -1801.02852271  energy(sigma->0) =    -1801.02852271
 
 d Force = 0.1855585E-01[-0.253E-01, 0.624E-01]  d Energy = 0.1887777E-01-0.322E-03
 d Force =-0.1370987E+01[-0.163E+01,-0.111E+01]  d Ewald  =-0.1370515E+01-0.472E-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     4.582521    1.017652
  FORCE total and by dimension   17.626242    4.228623
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.028523  see above
  kinetic energy EKIN   =        10.863096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165427 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.1936: real time      0.2013
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135902.32 KBytes
  max/ min on nodes  :       6973.44       4322.55

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.5839: real time      8.6527


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.0024: real time      3.0233
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1284: real time      3.1503

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2622932E-01  (-0.1487812E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1088115 magnetization 

  free energy =  -0.180105472652E+04  energy without entropy=  -0.180105472652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0849
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.0193: real time      1.0262
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4569: real time      1.4665

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1599202E-02  (-0.1682781E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1097742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  0.7565

  free energy =  -0.180105632572E+04  energy without entropy=  -0.180105632572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.2121: real time      1.2207
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6211: real time      1.6322

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3954541E-03  (-0.3986592E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1105573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  0.8097  0.8097

  free energy =  -0.180105672117E+04  energy without entropy=  -0.180105672117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.7937: real time      0.7993
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1525: real time      1.1607

 eigenvalue-minimisations  :  1107
 total energy-change (2. order) :-0.3108624E-04  (-0.4262866E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1105573 magnetization 

  free energy =  -0.180105675226E+04  energy without entropy=  -0.180105675226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5781: real time      0.5813
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1801.05675226 eV

  energy  without entropy=    -1801.05675226  energy(sigma->0) =    -1801.05675226
 
 d Force = 0.2800654E-01[-0.181E-01, 0.741E-01]  d Energy = 0.2822955E-01-0.223E-03
 d Force =-0.1313112E+01[-0.158E+01,-0.105E+01]  d Ewald  =-0.1312643E+01-0.469E-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     4.325128    1.009154
  FORCE total and by dimension   17.479053    3.993252
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.056752  see above
  kinetic energy EKIN   =        10.890774
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165978 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.1931: real time      0.2004
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135903.65 KBytes
  max/ min on nodes  :       6975.42       4320.84

    ORTHCH:  cpu time      0.2236: real time      0.2252
     LOOP+:  cpu time      8.7018: real time      8.7878


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8507: real time      2.8705
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9738: real time      2.9944

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2886892E-01  (-0.2266715E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1100753 magnetization 

  free energy =  -0.180108559009E+04  energy without entropy=  -0.180108559009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2327: real time      0.2340
  RMM-DIIS:  cpu time      1.0346: real time      1.0419
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4469: real time      1.4566

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1609836E-02  (-0.1638358E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1102431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6835
  0.6835

  free energy =  -0.180108719993E+04  energy without entropy=  -0.180108719993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0856
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2641: real time      0.2659
  RMM-DIIS:  cpu time      1.1958: real time      1.2092
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6670: real time      1.6833

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3353976E-03  (-0.3361168E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1103688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  0.6435  0.6435

  free energy =  -0.180108753532E+04  energy without entropy=  -0.180108753532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      0.7999: real time      0.8058
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1594: real time      1.1676

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.3655689E-04  (-0.4101924E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1103688 magnetization 

  free energy =  -0.180108757188E+04  energy without entropy=  -0.180108757188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0485: real time      0.0488
    FORLOC:  cpu time      0.0503: real time      0.0505
    FORNL :  cpu time      0.6031: real time      0.6068
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1801.08757188 eV

  energy  without entropy=    -1801.08757188  energy(sigma->0) =    -1801.08757188
 
 d Force = 0.3047535E-01[-0.177E-01, 0.787E-01]  d Energy = 0.3081962E-01-0.344E-03
 d Force =-0.1272299E+01[-0.155E+01,-0.996E+00]  d Ewald  =-0.1271823E+01-0.476E-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     4.599431    0.999967
  FORCE total and by dimension   17.319931    3.990256
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.087572  see above
  kinetic energy EKIN   =        10.920914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.166658 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1954: real time      0.2019
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135899.92 KBytes
  max/ min on nodes  :       6976.16       4321.30

    ORTHCH:  cpu time      0.2216: real time      0.2233
     LOOP+:  cpu time      8.6334: real time      8.7058


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8762: real time      2.8980
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9997: real time      3.0224

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2433856E-01  (-0.2066418E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1092978 magnetization 

  free energy =  -0.180111187388E+04  energy without entropy=  -0.180111187388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0174: real time      1.0249
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0783: real time      0.0787
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4550: real time      1.4652

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1512015E-02  (-0.1554175E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1102278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5717
  0.5717

  free energy =  -0.180111338590E+04  energy without entropy=  -0.180111338590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2333: real time      0.2350
  RMM-DIIS:  cpu time      1.1981: real time      1.2067
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6137: real time      1.6252

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.2910763E-03  (-0.2946622E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1108655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  0.6837  0.6837

  free energy =  -0.180111367697E+04  energy without entropy=  -0.180111367697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      0.7959: real time      0.8019
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1525: real time      1.1610

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2858134E-04  (-0.3865915E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1108655 magnetization 

  free energy =  -0.180111370556E+04  energy without entropy=  -0.180111370556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5807: real time      0.5842
    FORCOR:  cpu time      0.1002: real time      0.1041
    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  =     -1801.11370556 eV

  energy  without entropy=    -1801.11370556  energy(sigma->0) =    -1801.11370556
 
 d Force = 0.2576411E-01[-0.248E-01, 0.763E-01]  d Energy = 0.2613367E-01-0.370E-03
 d Force =-0.1254665E+01[-0.154E+01,-0.968E+00]  d Ewald  =-0.1254182E+01-0.482E-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     4.812173    0.990604
  FORCE total and by dimension   17.157763    4.191449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.113706  see above
  kinetic energy EKIN   =        10.946364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.167341 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.1865: real time      0.2215
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135899.87 KBytes
  max/ min on nodes  :       6973.67       4321.28

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5544: real time      8.6560


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8319: real time      2.8526
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9548: real time      2.9763

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1230577E-01  (-0.1837438E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1103310 magnetization 

  free energy =  -0.180112598274E+04  energy without entropy=  -0.180112598274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0851
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2271: real time      0.2292
  RMM-DIIS:  cpu time      1.0173: real time      1.0247
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4500: real time      1.4607

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1504337E-02  (-0.1550084E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1106995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5496
  0.5496

  free energy =  -0.180112748708E+04  energy without entropy=  -0.180112748708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.2542: real time      1.2633
    ORTHCH:  cpu time      0.0641: real time      0.0645
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0642: real time      0.0649
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6827: real time      1.6953

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3109278E-03  (-0.3145838E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1109910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  0.7859  0.7859

  free energy =  -0.180112779801E+04  energy without entropy=  -0.180112779801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0782
    SETDIJ:  cpu time      0.0179: real time      0.0180
    EDDIAG:  cpu time      0.3128: real time      0.3157
  RMM-DIIS:  cpu time      0.8794: real time      0.8861
    ORTHCH:  cpu time      0.0621: real time      0.0625
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3503: real time      1.3609

 eigenvalue-minimisations  :  1086
 total energy-change (2. order) :-0.2630339E-04  (-0.3675990E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1109910 magnetization 

  free energy =  -0.180112782431E+04  energy without entropy=  -0.180112782431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0633: real time      0.0637
    FORLOC:  cpu time      0.0449: real time      0.0451
    FORNL :  cpu time      0.6619: real time      0.6658
    FORCOR:  cpu time      0.1108: real time      0.1112
    FORHAR:  cpu time      0.0560: real time      0.0563
    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  =     -1801.12782431 eV

  energy  without entropy=    -1801.12782431  energy(sigma->0) =    -1801.12782431
 
 d Force = 0.1362632E-01[-0.395E-01, 0.667E-01]  d Energy = 0.1411876E-01-0.492E-03
 d Force =-0.1263329E+01[-0.156E+01,-0.967E+00]  d Ewald  =-0.1262837E+01-0.492E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0818: 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     4.926413    0.981589
  FORCE total and by dimension   17.001622    4.307583
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.127824  see above
  kinetic energy EKIN   =        10.959727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.168098 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.2075: real time      0.2156
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135903.25 KBytes
  max/ min on nodes  :       6972.62       4322.17

    ORTHCH:  cpu time      0.2418: real time      0.2432
     LOOP+:  cpu time      8.9386: real time      9.0136


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0618
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8764: real time      2.8978
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0047: real time      3.0271

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7268719E-02  (-0.2346235E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1104436 magnetization 

  free energy =  -0.180112052929E+04  energy without entropy=  -0.180112052929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0808
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.0348: real time      1.0421
    ORTHCH:  cpu time      0.0627: real time      0.0631
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0632: real time      0.0639
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4885: real time      1.4989

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1702946E-02  (-0.1779819E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1113910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.180112223224E+04  energy without entropy=  -0.180112223224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0689: real time      0.0695
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.3083: real time      0.3110
  RMM-DIIS:  cpu time      1.3923: real time      1.4062
    ORTHCH:  cpu time      0.0653: real time      0.0657
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0658: real time      0.0662
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9166: real time      1.9348

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3262352E-03  (-0.3266597E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1121147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8351
  0.8351  0.8351

  free energy =  -0.180112255847E+04  energy without entropy=  -0.180112255847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0890
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2763: real time      0.2787
  RMM-DIIS:  cpu time      0.9491: real time      0.9570
    ORTHCH:  cpu time      0.0656: real time      0.0660
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3742: real time      1.4048

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.3181051E-04  (-0.4447851E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1121147 magnetization 

  free energy =  -0.180112259028E+04  energy without entropy=  -0.180112259028E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0682: real time      0.0687
    FORLOC:  cpu time      0.0672: real time      0.0674
    FORNL :  cpu time      0.7031: real time      0.7074
    FORCOR:  cpu time      0.1175: real time      0.1181
    FORHAR:  cpu time      0.0594: real time      0.0597
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.12259028 eV

  energy  without entropy=    -1801.12259028  energy(sigma->0) =    -1801.12259028
 
 d Force =-0.5717619E-02[-0.614E-01, 0.500E-01]  d Energy =-0.5234030E-02-0.484E-03
 d Force =-0.1297818E+01[-0.160E+01,-0.994E+00]  d Ewald  =-0.1297304E+01-0.514E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0838: 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     4.942565    0.974022
  FORCE total and by dimension   16.870563    4.335310
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.122590  see above
  kinetic energy EKIN   =        10.953835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.168755 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   281.982
 mean temperature <T/S>/<1/S>  :   281.982

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.2245: real time      0.2383
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135904.77 KBytes
  max/ min on nodes  :       6971.50       4323.34

    ORTHCH:  cpu time      0.2573: real time      0.2588
     LOOP+:  cpu time      9.3990: real time      9.5074


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0645
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time      3.0679: real time      3.0930
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0661: real time      0.0668
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.2154: real time      3.2419

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3306173E-01  (-0.1720001E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1126882 magnetization 

  free energy =  -0.180108949674E+04  energy without entropy=  -0.180108949674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0659
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.2763: real time      0.2791
  RMM-DIIS:  cpu time      1.2555: real time      1.2670
    ORTHCH:  cpu time      0.0694: real time      0.0700
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0664: real time      0.0671
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7492: real time      1.7654

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1598023E-02  (-0.1638218E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1127806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482

  free energy =  -0.180109109476E+04  energy without entropy=  -0.180109109476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2753: real time      0.2772
  RMM-DIIS:  cpu time      1.3528: real time      1.3624
    ORTHCH:  cpu time      0.0613: 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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8310: real time      1.8441

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3043509E-03  (-0.3075271E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1128909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  0.6384  0.6384

  free energy =  -0.180109139912E+04  energy without entropy=  -0.180109139912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2585: real time      0.2604
  RMM-DIIS:  cpu time      0.9277: real time      0.9373
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3216: real time      1.3341

 eigenvalue-minimisations  :  1101
 total energy-change (2. order) :-0.3401085E-04  (-0.3938685E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1128909 magnetization 

  free energy =  -0.180109143313E+04  energy without entropy=  -0.180109143313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0571: real time      0.0575
    FORLOC:  cpu time      0.0421: real time      0.0423
    FORNL :  cpu time      0.6247: real time      0.6282
    FORCOR:  cpu time      0.1055: real time      0.1059
    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  =     -1801.09143313 eV

  energy  without entropy=    -1801.09143313  energy(sigma->0) =    -1801.09143313
 
 d Force =-0.3181506E-01[-0.903E-01, 0.267E-01]  d Energy =-0.3115716E-01-0.658E-03
 d Force =-0.1353559E+01[-0.166E+01,-0.104E+01]  d Ewald  =-0.1353039E+01-0.520E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0804: 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     4.877343    0.969345
  FORCE total and by dimension   16.789549    4.277159
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.091433  see above
  kinetic energy EKIN   =        10.921988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.169445 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1973: real time      0.2074
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135900.84 KBytes
  max/ min on nodes  :       6971.07       4322.02

    ORTHCH:  cpu time      0.2342: real time      0.2356
     LOOP+:  cpu time      9.5415: real time      9.6312


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8237: real time      2.8438
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9500: real time      2.9711

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6487160E-01  (-0.2424532E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1143092 magnetization 

  free energy =  -0.180102652751E+04  energy without entropy=  -0.180102652751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0234: real time      1.0301
    ORTHCH:  cpu time      0.0570: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4388: real time      1.4482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1775066E-02  (-0.1814054E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1145823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5407
  0.5407

  free energy =  -0.180102830258E+04  energy without entropy=  -0.180102830258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.1989: real time      1.2073
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0108: real time      0.0109
    --------------------------------------------
      LOOP:  cpu time      1.6221: real time      1.6340

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3154332E-03  (-0.3202479E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1148854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5418
  0.5418  0.5418

  free energy =  -0.180102861801E+04  energy without entropy=  -0.180102861801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0832
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      0.8209: real time      0.8270
    ORTHCH:  cpu time      0.0747: real time      0.0750
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2278: real time      1.2363

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.3547823E-04  (-0.4392620E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1148854 magnetization 

  free energy =  -0.180102865349E+04  energy without entropy=  -0.180102865349E+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      0.5833: real time      0.5867
    FORCOR:  cpu time      0.1292: real time      0.1297
    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  =     -1801.02865349 eV

  energy  without entropy=    -1801.02865349  energy(sigma->0) =    -1801.02865349
 
 d Force =-0.6348109E-01[-0.124E+00,-0.250E-02]  d Energy =-0.6277964E-01-0.701E-03
 d Force =-0.1420985E+01[-0.173E+01,-0.111E+01]  d Ewald  =-0.1420481E+01-0.504E-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     4.743412    0.969645
  FORCE total and by dimension   16.794738    4.143571
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.028653  see above
  kinetic energy EKIN   =        10.858685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.169969 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.002
    WAVPRE:  cpu time      0.2145: real time      0.2207
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135910.62 KBytes
  max/ min on nodes  :       6974.27       4321.75

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6424: real time      8.7220


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7810: real time      2.8002
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9055: real time      2.9257

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.9935078E-01  (-0.2259219E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1176682 magnetization 

  free energy =  -0.180092926723E+04  energy without entropy=  -0.180092926723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1028: real time      0.1034
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0227: real time      1.0299
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.4758: real time      1.4857

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1813653E-02  (-0.1849696E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1170629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4404
  0.4404

  free energy =  -0.180093108089E+04  energy without entropy=  -0.180093108088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.1948: real time      1.2034
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6065: real time      1.6190

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3318502E-03  (-0.3359822E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1167107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  0.6062  0.6062

  free energy =  -0.180093141274E+04  energy without entropy=  -0.180093141273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      0.8670: real time      0.8732
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2266: real time      1.2350

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.3314924E-04  (-0.4457675E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1167107 magnetization 

  free energy =  -0.180093144589E+04  energy without entropy=  -0.180093144588E+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      0.5867: real time      0.5905
    FORCOR:  cpu time      0.1000: real time      0.1003
    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  =     -1800.93144589 eV

  energy  without entropy=    -1800.93144588  energy(sigma->0) =    -1800.93144588
 
 d Force =-0.9795442E-01[-0.161E+00,-0.352E-01]  d Energy =-0.9720760E-01-0.747E-03
 d Force =-0.1485539E+01[-0.179E+01,-0.118E+01]  d Ewald  =-0.1485074E+01-0.465E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0856: 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     4.557167    0.977064
  FORCE total and by dimension   16.923241    4.222971
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.931446  see above
  kinetic energy EKIN   =        10.761182
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.170264 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.013
    WAVPRE:  cpu time      0.1941: real time      0.2014
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135913.45 KBytes
  max/ min on nodes  :       6974.54       4321.68

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.5741: real time      8.6430


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8758: real time      2.8983
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.0022: real time      3.0255

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1327434E+00  (-0.1983707E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1192496 magnetization 

  free energy =  -0.180079866932E+04  energy without entropy=  -0.180079866929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0259: real time      1.0339
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4407: real time      1.4514

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2047148E-02  (-0.2131297E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1194784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5453
  0.5453

  free energy =  -0.180080071646E+04  energy without entropy=  -0.180080071644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0914
    SETDIJ:  cpu time      0.0209: real time      0.0210
    EDDIAG:  cpu time      0.2439: real time      0.2456
  RMM-DIIS:  cpu time      1.2133: real time      1.2228
    ORTHCH:  cpu time      0.0563: 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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6756: real time      1.6913

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4492549E-03  (-0.4557234E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1197568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  0.7916  0.7916

  free energy =  -0.180080116572E+04  energy without entropy=  -0.180080116569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.8903: real time      0.8973
    ORTHCH:  cpu time      0.0560: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2479: real time      1.2576

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3111644E-04  (-0.5448142E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1197568 magnetization 

  free energy =  -0.180080119684E+04  energy without entropy=  -0.180080119681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5821: real time      0.5856
    FORCOR:  cpu time      0.1008: real time      0.1013
    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  =     -1800.80119684 eV

  energy  without entropy=    -1800.80119681  energy(sigma->0) =    -1800.80119682
 
 d Force =-0.1310019E+00[-0.194E+00,-0.678E-01]  d Energy =-0.1302491E+00-0.753E-03
 d Force =-0.1528915E+01[-0.183E+01,-0.123E+01]  d Ewald  =-0.1528526E+01-0.390E-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     5.492816    0.993617
  FORCE total and by dimension   17.209956    5.311643
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.801197  see above
  kinetic energy EKIN   =        10.630963
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.170233 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.025
    WAVPRE:  cpu time      0.1950: real time      0.2016
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135920.31 KBytes
  max/ min on nodes  :       6972.99       4323.15

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.7116: real time      8.7884


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8054: real time      2.8264
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9297: real time      2.9516

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1585858E+00  (-0.2156923E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1243570 magnetization 

  free energy =  -0.180064257996E+04  energy without entropy=  -0.180064257958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0213: real time      1.0288
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1860505E-02  (-0.1971496E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1230896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6774
  0.6774

  free energy =  -0.180064444046E+04  energy without entropy=  -0.180064444005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2329
  RMM-DIIS:  cpu time      1.7194: real time      1.7301
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1301: real time      2.1440

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.3122634E-03  (-0.3210641E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1225595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9125
  0.9125  0.9125

  free energy =  -0.180064475273E+04  energy without entropy=  -0.180064475233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.8392: real time      0.8452
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1931: real time      1.2014

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2679285E-04  (-0.5009111E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1225595 magnetization 

  free energy =  -0.180064477952E+04  energy without entropy=  -0.180064477914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5854: real time      0.5886
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1800.64477952 eV

  energy  without entropy=    -1800.64477914  energy(sigma->0) =    -1800.64477933
 
 d Force =-0.1570610E+00[-0.219E+00,-0.951E-01]  d Energy =-0.1564173E+00-0.644E-03
 d Force =-0.1530414E+01[-0.182E+01,-0.124E+01]  d Ewald  =-0.1530137E+01-0.277E-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     6.545704    1.019875
  FORCE total and by dimension   17.664759    6.436511
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.644780  see above
  kinetic energy EKIN   =        10.475031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.169749 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.027 BETA=-1.036
    WAVPRE:  cpu time      0.1950: real time      0.2014
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135926.45 KBytes
  max/ min on nodes  :       6974.01       4324.11

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      9.0373: real time      9.1098


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8840: real time      2.9047
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0093: real time      3.0307

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1716162E+00  (-0.2046667E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1277705 magnetization 

  free energy =  -0.180047313648E+04  energy without entropy=  -0.180047313117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7308: real time      0.7331
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.0202: real time      1.0274
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      2.1066: real time      2.1183

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1885073E-02  (-0.1971642E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1268708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7256
  0.7256

  free energy =  -0.180047502155E+04  energy without entropy=  -0.180047501608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2364: real time      0.2382
  RMM-DIIS:  cpu time      1.1784: real time      1.1871
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5973: real time      1.6088

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.3124453E-03  (-0.3231214E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1265297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8571
  0.8571  0.8571

  free energy =  -0.180047533400E+04  energy without entropy=  -0.180047532871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8273: real time      0.8337
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1862: real time      1.1949

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.2966242E-04  (-0.4914747E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1265297 magnetization 

  free energy =  -0.180047536366E+04  energy without entropy=  -0.180047535848E+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      0.6033: real time      0.6087
    FORCOR:  cpu time      0.1156: real time      0.1164
    FORHAR:  cpu time      0.0612: 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  =     -1800.47536366 eV

  energy  without entropy=    -1800.47535848  energy(sigma->0) =    -1800.47536107
 
 d Force =-0.1698629E+00[-0.229E+00,-0.111E+00]  d Energy =-0.1694159E+00-0.447E-03
 d Force =-0.1470660E+01[-0.174E+01,-0.120E+01]  d Ewald  =-0.1470506E+01-0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0865: 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     7.596839    1.053932
  FORCE total and by dimension   18.254644    7.525771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.475364  see above
  kinetic energy EKIN   =        10.306575
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.168788 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.034 BETA=-1.044
    WAVPRE:  cpu time      0.2134: real time      0.2491
    FEWALD:  cpu time      0.0089: real time      0.0089

 real space projection operators:
  total allocation   :     135926.95 KBytes
  max/ min on nodes  :       6974.29       4323.39

    ORTHCH:  cpu time      0.2679: real time      0.2695
     LOOP+:  cpu time      9.3725: real time      9.4758


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0648
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time      3.0636: real time      3.0860
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0588: real time      0.0591
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2041: real time      3.2277

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1659596E+00  (-0.1930550E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1317008 magnetization 

  free energy =  -0.180030937438E+04  energy without entropy=  -0.180030931767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0831
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2488: real time      0.2504
  RMM-DIIS:  cpu time      1.1054: real time      1.1131
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0554: real time      0.0558
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5651: real time      1.5765

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2070080E-02  (-0.2137657E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1304981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.6316

  free energy =  -0.180031144446E+04  energy without entropy=  -0.180031138709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2432: real time      0.2448
  RMM-DIIS:  cpu time      1.2508: real time      1.2605
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6794: real time      1.6918

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4548466E-03  (-0.4634769E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1298541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7019
  0.7019  0.7019

  free energy =  -0.180031189931E+04  energy without entropy=  -0.180031184359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2351: real time      0.2367
  RMM-DIIS:  cpu time      0.8468: real time      0.8527
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2120: real time      1.2203

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.3720339E-04  (-0.5409085E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1298541 magnetization 

  free energy =  -0.180031193651E+04  energy without entropy=  -0.180031188167E+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      0.5867: real time      0.5900
    FORCOR:  cpu time      0.1025: real time      0.1028
    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  =     -1800.31193651 eV

  energy  without entropy=    -1800.31188167  energy(sigma->0) =    -1800.31190909
 
 d Force =-0.1637343E+00[-0.218E+00,-0.109E+00]  d Energy =-0.1634271E+00-0.307E-03
 d Force =-0.1336043E+01[-0.159E+01,-0.109E+01]  d Ewald  =-0.1336000E+01-0.430E-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     8.540553    1.091237
  FORCE total and by dimension   18.900785    8.489468
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.311937  see above
  kinetic energy EKIN   =        10.144364
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.167573 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.036 BETA=-1.045
    WAVPRE:  cpu time      0.1916: real time      0.2038
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135930.09 KBytes
  max/ min on nodes  :       6976.52       4324.13

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      9.0093: real time      9.0879


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.9058: real time      2.9262
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0317: real time      3.0531

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1373243E+00  (-0.2311394E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1348732 magnetization 

  free energy =  -0.180017457503E+04  energy without entropy=  -0.180017414053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0738: real time      1.0822
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4822: real time      1.4931

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1901370E-02  (-0.1954419E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1341025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5037
  0.5037

  free energy =  -0.180017647640E+04  energy without entropy=  -0.180017607714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.2036: real time      1.2126
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6152: real time      1.6270

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3824501E-03  (-0.3877166E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1338307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7525
  0.7525  0.7525

  free energy =  -0.180017685885E+04  energy without entropy=  -0.180017646622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8313: real time      0.8375
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1925: real time      1.2010

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.2958040E-04  (-0.5210822E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1338307 magnetization 

  free energy =  -0.180017688843E+04  energy without entropy=  -0.180017649491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5850: real time      0.5887
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1800.17688843 eV

  energy  without entropy=    -1800.17649491  energy(sigma->0) =    -1800.17669167
 
 d Force =-0.1352997E+00[-0.184E+00,-0.865E-01]  d Energy =-0.1350481E+00-0.252E-03
 d Force =-0.1123184E+01[-0.135E+01,-0.893E+00]  d Ewald  =-0.1123220E+01 0.358E-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     9.266352    1.124983
  FORCE total and by dimension   19.485283    9.225516
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.176888  see above
  kinetic energy EKIN   =        10.010444
  kin. lattice  EKIN_LAT=         0.000000  (temperature  259.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.166444 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.038
    WAVPRE:  cpu time      0.1896: real time      0.2510
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135930.17 KBytes
  max/ min on nodes  :       6976.83       4323.84

    ORTHCH:  cpu time      0.2239: real time      0.2255
     LOOP+:  cpu time      8.6646: real time      8.7903


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9290: real time      2.9528
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0645: real time      3.0894

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.8723572E-01  (-0.2509384E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1404080 magnetization 

  free energy =  -0.180008962313E+04  energy without entropy=  -0.180008769603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0644
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2623: real time      0.2641
  RMM-DIIS:  cpu time      1.1065: real time      1.1140
    ORTHCH:  cpu time      0.0598: real time      0.0603
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0782: real time      0.0785
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5857: real time      1.5972

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1665143E-02  (-0.1822362E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1379171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945

  free energy =  -0.180009128827E+04  energy without entropy=  -0.180008984404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0767
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2774: real time      0.2792
  RMM-DIIS:  cpu time      1.2492: real time      1.2577
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7295: real time      1.7410

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3299015E-03  (-0.3334374E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1377027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8839
  0.8839  0.8839

  free energy =  -0.180009161817E+04  energy without entropy=  -0.180009005824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2380: real time      0.2395
  RMM-DIIS:  cpu time      0.8259: real time      0.8318
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1934: real time      1.2016

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.3056545E-04  (-0.4964934E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1377027 magnetization 

  free energy =  -0.180009164874E+04  energy without entropy=  -0.180009013987E+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      0.5885: real time      0.5917
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0503: 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  =     -1800.09164874 eV

  energy  without entropy=    -1800.09013987  energy(sigma->0) =    -1800.09089430
 
 d Force =-0.8533028E-01[-0.129E+00,-0.415E-01]  d Energy =-0.8523970E-01-0.906E-04
 d Force =-0.8420865E+00[-0.106E+01,-0.629E+00]  d Ewald  =-0.8421651E+00 0.785E-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     9.668923    1.148406
  FORCE total and by dimension   19.890972    9.633322
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.091649  see above
  kinetic energy EKIN   =         9.926060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165589 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.026
    WAVPRE:  cpu time      0.1876: real time      0.2269
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135940.93 KBytes
  max/ min on nodes  :       6979.20       4325.43

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.9210: real time      9.0257


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.6954: real time      2.7150
       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      2.8195: real time      2.8399

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.2214398E-01  (-0.1803889E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1424888 magnetization 

  free energy =  -0.180006947419E+04  energy without entropy=  -0.180006563298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0864
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0780: real time      1.0853
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5141: real time      1.5246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1687302E-02  (-0.1766880E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1419063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  0.8034

  free energy =  -0.180007116149E+04  energy without entropy=  -0.180006757460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.2187: real time      1.2278
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.6320: real time      1.6435

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3771712E-03  (-0.3742041E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1422774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  0.7765  0.7765

  free energy =  -0.180007153866E+04  energy without entropy=  -0.180006784574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8105: real time      0.8160
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1685: real time      1.1763

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.3860131E-04  (-0.4650211E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1422774 magnetization 

  free energy =  -0.180007157726E+04  energy without entropy=  -0.180006803525E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0524: real time      0.0525
    FORNL :  cpu time      0.5833: real time      0.5866
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0502: real time      0.0503
    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  =     -1800.07157726 eV

  energy  without entropy=    -1800.06803525  energy(sigma->0) =    -1800.06980626
 
 d Force =-0.2007636E-01[-0.612E-01, 0.210E-01]  d Energy =-0.2007147E-01-0.489E-05
 d Force =-0.5165064E+00[-0.719E+00,-0.314E+00]  d Ewald  =-0.5165938E+00 0.874E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     9.687473    1.156369
  FORCE total and by dimension   20.028903    9.654444
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0198

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.071577  see above
  kinetic energy EKIN   =         9.906284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  256.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165293 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   268.937
 mean temperature <T/S>/<1/S>  :   268.937

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.1949: real time      0.2387
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135940.29 KBytes
  max/ min on nodes  :       6980.46       4325.89

    ORTHCH:  cpu time      0.2239: real time      0.2251
     LOOP+:  cpu time      8.4942: real time      8.6188


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.9041: real time      2.9240
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0306: real time      3.0514

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.4833621E-01  (-0.2207958E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1441674 magnetization 

  free energy =  -0.180011987487E+04  energy without entropy=  -0.180011404067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0654
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.0861: real time      1.0933
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4988: real time      1.5125

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1756811E-02  (-0.1784178E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1462994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5938
  0.5938

  free energy =  -0.180012163168E+04  energy without entropy=  -0.180011500523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2009: real time      1.2091
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6113: real time      1.6224

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3287567E-03  (-0.3397253E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1443926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4302
  0.4302  0.4302

  free energy =  -0.180012196044E+04  energy without entropy=  -0.180011625126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2324: real time      0.2338
  RMM-DIIS:  cpu time      0.8166: real time      0.8222
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1776: real time      1.1855

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.3333524E-04  (-0.4462932E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1443926 magnetization 

  free energy =  -0.180012199377E+04  energy without entropy=  -0.180011581636E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0466: real time      0.0467
    FORNL :  cpu time      0.6718: real time      0.6753
    FORCOR:  cpu time      0.1021: real time      0.1025
    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  =     -1800.12199377 eV

  energy  without entropy=    -1800.11581636  energy(sigma->0) =    -1800.11890507
 
 d Force = 0.5027910E-01[ 0.915E-02, 0.914E-01]  d Energy = 0.5041651E-01-0.137E-03
 d Force =-0.1799855E+00[-0.379E+00, 0.188E-01]  d Ewald  =-0.1800939E+00 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: 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     9.304269    1.146951
  FORCE total and by dimension   19.865774    9.271786
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.121994  see above
  kinetic energy EKIN   =         9.956150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.165844 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1919: real time      0.2016
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135932.68 KBytes
  max/ min on nodes  :       6979.68       4327.56

    ORTHCH:  cpu time      0.2257: real time      0.2269
     LOOP+:  cpu time      8.7637: real time      8.8411


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6327: real time      2.6513
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7586: real time      2.7782

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) :-0.1124801E+00  (-0.2457620E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1438250 magnetization 

  free energy =  -0.180023444057E+04  energy without entropy=  -0.180022685162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.0219: real time      1.0287
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2174270E-02  (-0.2046157E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1550959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2856
  0.2856

  free energy =  -0.180023661484E+04  energy without entropy=  -0.180022476405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.1899: real time      1.1982
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6004: real time      1.6113

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.1417013E-03  (-0.3602502E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1471325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2486
  0.2486  0.2486

  free energy =  -0.180023675654E+04  energy without entropy=  -0.180022865315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      0.8693: real time      0.8754
    ORTHCH:  cpu time      0.0562: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2320: real time      1.2407

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.4579870E-04  (-0.5500252E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1471325 magnetization 

  free energy =  -0.180023680234E+04  energy without entropy=  -0.180022825689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5833: real time      0.5865
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1800.23680234 eV

  energy  without entropy=    -1800.22825689  energy(sigma->0) =    -1800.23252961
 
 d Force = 0.1146444E+00[ 0.709E-01, 0.158E+00]  d Energy = 0.1148086E+00-0.164E-03
 d Force = 0.1307586E+00[-0.713E-01, 0.333E+00]  d Ewald  = 0.1305785E+00 0.180E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     8.553904    1.122546
  FORCE total and by dimension   19.443063    8.519251
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.236802  see above
  kinetic energy EKIN   =        10.069787
  kin. lattice  EKIN_LAT=         0.000000  (temperature  260.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.167016 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.980
    WAVPRE:  cpu time      0.2400: real time      0.2838
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135932.91 KBytes
  max/ min on nodes  :       6980.21       4328.65

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.4166: real time      8.5190


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.4837: real time      2.5014
       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      2.6082: real time      2.6267

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) :-0.1612894E+00  (-0.2662346E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1476229 magnetization 

  free energy =  -0.180039804598E+04  energy without entropy=  -0.180038749650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0861
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.0173: real time      1.0248
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4632

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2315108E-02  (-0.2333857E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1525292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3478
  0.3478

  free energy =  -0.180040036109E+04  energy without entropy=  -0.180038812803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2356: real time      0.2373
  RMM-DIIS:  cpu time      1.1809: real time      1.1941
    ORTHCH:  cpu time      0.0545: real time      0.0548
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5964: real time      1.6127

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.3630478E-03  (-0.3993427E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1479424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2609
  0.2609  0.2609

  free energy =  -0.180040072414E+04  energy without entropy=  -0.180039059564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      0.8895: real time      0.8955
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2474: real time      1.2561

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3599373E-04  (-0.5964575E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1479424 magnetization 

  free energy =  -0.180040076013E+04  energy without entropy=  -0.180038966024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5873: real time      0.5903
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0511: real time      0.0512
    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  =     -1800.40076013 eV

  energy  without entropy=    -1800.38966024  energy(sigma->0) =    -1800.39521018
 
 d Force = 0.1638797E+00[ 0.116E+00, 0.212E+00]  d Energy = 0.1639578E+00-0.781E-04
 d Force = 0.3831585E+00[ 0.173E+00, 0.594E+00]  d Ewald  = 0.3828339E+00 0.325E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0897


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.518359    1.088004
  FORCE total and by dimension   18.844776    7.475843
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.400760  see above
  kinetic energy EKIN   =        10.232301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.168459 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.970
    WAVPRE:  cpu time      0.2084: real time      0.2457
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135923.28 KBytes
  max/ min on nodes  :       6980.47       4328.95

    ORTHCH:  cpu time      0.2536: real time      0.2555
     LOOP+:  cpu time      8.3145: real time      8.4144


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0672: real time      0.0680
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time      2.6778: real time      2.6997
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0598: real time      0.0602
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8226: real time      2.8456

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.1895199E+00  (-0.3295221E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1470072 magnetization 

  free energy =  -0.180059024405E+04  energy without entropy=  -0.180057760801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1443: real time      0.1461
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2565: real time      0.2582
  RMM-DIIS:  cpu time      1.0800: real time      1.0909
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0565: real time      0.0569
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6118: real time      1.6269

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2775135E-02  (-0.2759331E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1548141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3178
  0.3178

  free energy =  -0.180059301918E+04  energy without entropy=  -0.180057798011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2448: real time      0.2464
  RMM-DIIS:  cpu time      1.2172: real time      1.2257
    ORTHCH:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6476: real time      1.6589

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.4008891E-03  (-0.4640860E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1480829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2344
  0.2344  0.2344

  free energy =  -0.180059342007E+04  energy without entropy=  -0.180058156922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      0.9025: real time      0.9086
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2643: real time      1.2728

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) :-0.3194592E-04  (-0.6877499E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1480829 magnetization 

  free energy =  -0.180059345202E+04  energy without entropy=  -0.180058017773E+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      0.5855: real time      0.5931
    FORCOR:  cpu time      0.1329: real time      0.1334
    FORHAR:  cpu time      0.0556: 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  =     -1800.59345202 eV

  energy  without entropy=    -1800.58017773  energy(sigma->0) =    -1800.58681487
 
 d Force = 0.1928308E+00[ 0.140E+00, 0.246E+00]  d Energy = 0.1926919E+00 0.139E-03
 d Force = 0.5551917E+00[ 0.334E+00, 0.777E+00]  d Ewald  = 0.5546645E+00 0.527E-03


--------------------------------------------------------------------------------------------------------


    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     6.302757    1.049829
  FORCE total and by dimension   18.183575    6.240198
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.593452  see above
  kinetic energy EKIN   =        10.423680
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.169772 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.966
    WAVPRE:  cpu time      0.1986: real time      0.2394
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135921.55 KBytes
  max/ min on nodes  :       6981.67       4330.54

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      8.7386: real time      8.8524


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.3626: real time      2.3796
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.4865: real time      2.5043

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1974074E+00  (-0.3669111E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1488153 magnetization 

  free energy =  -0.180079082749E+04  energy without entropy=  -0.180077600490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.0567: real time      1.0640
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4678: real time      1.4780

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3216180E-02  (-0.3288549E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1505914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4872
  0.4872

  free energy =  -0.180079404367E+04  energy without entropy=  -0.180077899029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2311: real time      0.2329
  RMM-DIIS:  cpu time      1.1986: real time      1.2095
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6121: real time      1.6259

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.5530402E-03  (-0.5797177E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1496509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6263
  0.6263  0.6263

  free energy =  -0.180079459671E+04  energy without entropy=  -0.180078020911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.9305: real time      0.9371
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2898: real time      1.2988

 eigenvalue-minimisations  :  1321
 total energy-change (2. order) :-0.8290194E-04  (-0.7851560E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1496509 magnetization 

  free energy =  -0.180079467961E+04  energy without entropy=  -0.180077824034E+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      0.5860: real time      0.5894
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1800.79467961 eV

  energy  without entropy=    -1800.77824034  energy(sigma->0) =    -1800.78645998
 
 d Force = 0.2014118E+00[ 0.144E+00, 0.258E+00]  d Energy = 0.2012276E+00 0.184E-03
 d Force = 0.6364960E+00[ 0.404E+00, 0.869E+00]  d Ewald  = 0.6357448E+00 0.751E-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     5.033875    1.013043
  FORCE total and by dimension   17.546425    4.924822
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.794680  see above
  kinetic energy EKIN   =        10.623757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.170923 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.958 BETA=-0.967
    WAVPRE:  cpu time      0.1944: real time      0.2011
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135926.05 KBytes
  max/ min on nodes  :       6980.66       4331.82

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.2078: real time      8.2758


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.3819: real time      2.3994
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5048: real time      2.5232

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) :-0.1883223E+00  (-0.4376477E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1440311 magnetization 

  free energy =  -0.180098291903E+04  energy without entropy=  -0.180096757319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.0634: real time      1.0710
    ORTHCH:  cpu time      0.0548: real time      0.0552
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4730: real time      1.4834

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4066283E-02  (-0.3896747E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1613832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4129
  0.4129

  free energy =  -0.180098698531E+04  energy without entropy=  -0.180096616800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2687: real time      0.2706
  RMM-DIIS:  cpu time      1.2393: real time      1.2484
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6895: real time      1.7025

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) :-0.7835345E-03  (-0.7133180E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1374936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3747
  0.5890  0.1605

  free energy =  -0.180098776885E+04  energy without entropy=  -0.180097674396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0027: real time      1.0144
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4133: real time      1.4276

 eigenvalue-minimisations  :  1443
 total energy-change (2. order) : 0.4262287E-03  (-0.1112321E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1496692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  0.9386  0.9386  0.1637

  free energy =  -0.180098734262E+04  energy without entropy=  -0.180097140128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      0.7487: real time      0.7544
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1065: real time      1.1146

 eigenvalue-minimisations  :  1045
 total energy-change (2. order) :-0.2743709E-04  (-0.4108248E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1496692 magnetization 

  free energy =  -0.180098737006E+04  energy without entropy=  -0.180097036459E+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      0.5858: real time      0.5891
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1800.98737006 eV

  energy  without entropy=    -1800.97036459  energy(sigma->0) =    -1800.97886732
 
 d Force = 0.1930805E+00[ 0.134E+00, 0.252E+00]  d Energy = 0.1926904E+00 0.390E-03
 d Force = 0.6279176E+00[ 0.385E+00, 0.871E+00]  d Ewald  = 0.6269841E+00 0.933E-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     4.003131    0.982041
  FORCE total and by dimension   17.009444    3.619481
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.987370  see above
  kinetic energy EKIN   =        10.815743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.171627 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.971
    WAVPRE:  cpu time      0.1938: real time      0.2003
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135923.20 KBytes
  max/ min on nodes  :       6978.28       4331.18

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      9.5346: real time      9.6156


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.5069: real time      2.5251
       DOS:  cpu time      0.0035: real time      0.0036
    CHARGE:  cpu time      0.0591: real time      0.0594
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.6434: real time      2.6626

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1677126E+00  (-0.4803337E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1518927 magnetization 

  free energy =  -0.180115505517E+04  energy without entropy=  -0.180113564685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1033: real time      0.1047
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2425: real time      0.2440
  RMM-DIIS:  cpu time      1.0604: real time      1.0682
    ORTHCH:  cpu time      0.0671: real time      0.0674
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0533: real time      0.0536
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5424: real time      1.5538

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5863588E-02  (-0.4362170E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1251898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3481
  0.3481

  free energy =  -0.180116091876E+04  energy without entropy=  -0.180115298667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.1749: real time      1.1831
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.5896: real time      1.6004

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) : 0.7681260E-03  (-0.7842003E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1646618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4476
  0.7275  0.1677

  free energy =  -0.180116015064E+04  energy without entropy=  -0.180113721579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0952: real time      1.1026
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.5081: real time      1.5179

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.2950065E-03  (-0.1225455E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1453925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5939
  0.8106  0.8106  0.1603

  free energy =  -0.180115985563E+04  energy without entropy=  -0.180114390944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0613
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      0.7951: real time      0.8106
    ORTHCH:  cpu time      0.0741: real time      0.0745
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1728: real time      1.1921

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.4319321E-05  (-0.2998202E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1453925 magnetization 

  free energy =  -0.180115985131E+04  energy without entropy=  -0.180114242082E+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      0.6168: real time      0.6200
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0511: 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  =     -1801.15985131 eV

  energy  without entropy=    -1801.14242082  energy(sigma->0) =    -1801.15113606
 
 d Force = 0.1729364E+00[ 0.113E+00, 0.233E+00]  d Energy = 0.1724813E+00 0.455E-03
 d Force = 0.5355903E+00[ 0.284E+00, 0.787E+00]  d Ewald  = 0.5345438E+00 0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: 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     4.116014    0.957080
  FORCE total and by dimension   16.577111    3.725786
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.159851  see above
  kinetic energy EKIN   =        10.987830
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172021 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.976
    WAVPRE:  cpu time      0.1885: real time      0.2176
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135918.70 KBytes
  max/ min on nodes  :       6976.26       4331.50

    ORTHCH:  cpu time      0.2265: real time      0.2278
     LOOP+:  cpu time      9.8372: real time      9.9518


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.4347: real time      2.4515
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5589: real time      2.5765

 eigenvalue-minimisations  :  2268
 total energy-change (2. order) :-0.1405901E+00  (-0.5161927E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1386438 magnetization 

  free energy =  -0.180130044572E+04  energy without entropy=  -0.180128454058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0634
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0198: real time      1.0281
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4479

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7841066E-02  (-0.4391779E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.2006818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1494
  0.1494

  free energy =  -0.180130828679E+04  energy without entropy=  -0.180127365341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.1842: real time      1.1928
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5971: real time      1.6082

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) : 0.3433296E-02  (-0.6530657E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1382797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3538
  0.5983  0.1093

  free energy =  -0.180130485349E+04  energy without entropy=  -0.180129021562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0277: real time      1.0349
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4390: real time      1.4487

 eigenvalue-minimisations  :  1478
 total energy-change (2. order) :-0.2891915E-03  (-0.1196742E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1452200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6219
  0.1100  0.8778  0.8778

  free energy =  -0.180130514269E+04  energy without entropy=  -0.180128779114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      0.6835: real time      0.6936
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0406: real time      1.0531

 eigenvalue-minimisations  :   961
 total energy-change (2. order) :-0.1572807E-05  (-0.2216143E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1452200 magnetization 

  free energy =  -0.180130514426E+04  energy without entropy=  -0.180128643714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5844: real time      0.5879
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1801.30514426 eV

  energy  without entropy=    -1801.28643714  energy(sigma->0) =    -1801.29579070
 
 d Force = 0.1458156E+00[ 0.863E-01, 0.205E+00]  d Energy = 0.1452929E+00 0.523E-03
 d Force = 0.3696002E+00[ 0.111E+00, 0.628E+00]  d Ewald  = 0.3685264E+00 0.107E-02


--------------------------------------------------------------------------------------------------------


    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     4.143608    0.936994
  FORCE total and by dimension   16.229207    3.824060
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.305144  see above
  kinetic energy EKIN   =        11.132985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172159 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.980
    WAVPRE:  cpu time      0.1944: real time      0.2023
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135911.48 KBytes
  max/ min on nodes  :       6975.23       4331.52

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      9.4159: real time      9.5006


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.3647: real time      2.3815
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4920: real time      2.5096

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.1092532E+00  (-0.5238322E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1478005 magnetization 

  free energy =  -0.180141439589E+04  energy without entropy=  -0.180139374089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0187: real time      1.0262
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4394

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6117611E-02  (-0.4727475E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1208010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3154
  0.3154

  free energy =  -0.180142051350E+04  energy without entropy=  -0.180141103184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2301
  RMM-DIIS:  cpu time      1.2002: real time      1.2097
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0307: real time      0.0307
    CHARGE:  cpu time      0.0735: real time      0.0738
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6599: real time      1.6723

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) : 0.6572097E-03  (-0.7574823E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1614735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3802
  0.6081  0.1524

  free energy =  -0.180141985629E+04  energy without entropy=  -0.180139547690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2900: real time      0.2918
  RMM-DIIS:  cpu time      1.0455: real time      1.0531
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5132: real time      1.5237

 eigenvalue-minimisations  :  1476
 total energy-change (2. order) : 0.2630551E-03  (-0.1248403E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1424934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5602
  0.7670  0.7670  0.1467

  free energy =  -0.180141959324E+04  energy without entropy=  -0.180140183202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.7019: real time      0.7114
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.0590: real time      1.0707

 eigenvalue-minimisations  :   970
 total energy-change (2. order) :-0.1051116E-04  (-0.2555538E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1424934 magnetization 

  free energy =  -0.180141960375E+04  energy without entropy=  -0.180140046695E+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      0.5831: real time      0.5884
    FORCOR:  cpu time      0.1015: real time      0.1020
    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  =     -1801.41960375 eV

  energy  without entropy=    -1801.40046695  energy(sigma->0) =    -1801.41003535
 
 d Force = 0.1149308E+00[ 0.564E-01, 0.173E+00]  d Energy = 0.1144595E+00 0.471E-03
 d Force = 0.1405548E+00[-0.123E+00, 0.404E+00]  d Ewald  = 0.1395492E+00 0.101E-02


--------------------------------------------------------------------------------------------------------


    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     4.088341    0.921282
  FORCE total and by dimension   15.957077    3.829638
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.419604  see above
  kinetic energy EKIN   =        11.247403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172200 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.1870: real time      0.2211
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135912.95 KBytes
  max/ min on nodes  :       6975.25       4333.20

    ORTHCH:  cpu time      0.2293: real time      0.2307
     LOOP+:  cpu time      9.5181: real time      9.6272


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.3446: real time      2.3608
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.4673: real time      2.4843

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.7702429E-01  (-0.5092318E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1412105 magnetization 

  free energy =  -0.180149661753E+04  energy without entropy=  -0.180147706879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0657: real time      1.0728
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4775: real time      1.4873

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4553764E-02  (-0.4531977E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1375800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4726
  0.4726

  free energy =  -0.180150117129E+04  energy without entropy=  -0.180148362490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0785
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.1973: real time      1.2069
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6258: real time      1.6380

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.8020834E-03  (-0.6741618E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1556788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2824
  0.4305  0.1342

  free energy =  -0.180150197338E+04  energy without entropy=  -0.180147856507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      0.9845: real time      0.9917
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3968: real time      1.4065

 eigenvalue-minimisations  :  1390
 total energy-change (2. order) : 0.1771236E-03  (-0.1051169E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1429239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3883
  0.5224  0.5224  0.1202

  free energy =  -0.180150179625E+04  energy without entropy=  -0.180148279057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2807: real time      0.2822
  RMM-DIIS:  cpu time      0.6814: real time      0.6863
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0911: real time      1.0985

 eigenvalue-minimisations  :   945
 total energy-change (2. order) :-0.2408522E-04  (-0.1673316E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1429239 magnetization 

  free energy =  -0.180150182034E+04  energy without entropy=  -0.180148266259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5813: real time      0.5849
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1801.50182034 eV

  energy  without entropy=    -1801.48266259  energy(sigma->0) =    -1801.49224146
 
 d Force = 0.8248609E-01[ 0.255E-01, 0.140E+00]  d Energy = 0.8221659E-01 0.269E-03
 d Force =-0.1423185E+00[-0.411E+00, 0.127E+00]  d Ewald  =-0.1432022E+00 0.884E-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     3.949022    0.908476
  FORCE total and by dimension   15.735267    3.743838
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.501820  see above
  kinetic energy EKIN   =        11.329469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172351 eV

  maximum distance moved by ions :      0.32E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   276.383
 mean temperature <T/S>/<1/S>  :   276.383

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.1993: real time      0.2116
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135918.69 KBytes
  max/ min on nodes  :       6975.55       4335.64

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      9.4313: real time      9.5106


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.3358: real time      2.3536
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0494: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.4598: real time      2.4786

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.4429529E-01  (-0.5044400E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1373727 magnetization 

  free energy =  -0.180154609154E+04  energy without entropy=  -0.180152725194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.0814: real time      1.0922
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4928: real time      1.5060

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4678573E-02  (-0.4400998E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1537078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2044
  0.2044

  free energy =  -0.180155077011E+04  energy without entropy=  -0.180152669412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2319: real time      0.2336
  RMM-DIIS:  cpu time      1.2581: real time      1.2717
    ORTHCH:  cpu time      0.0631: real time      0.0634
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0685: real time      0.0689
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6978: real time      1.7145

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.2801169E-03  (-0.6051171E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1346960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1541
  0.1728  0.1353

  free energy =  -0.180155105023E+04  energy without entropy=  -0.180153357530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0658: real time      0.0664
    SETDIJ:  cpu time      0.0149: real time      0.0149
    EDDIAG:  cpu time      0.2728: real time      0.2747
  RMM-DIIS:  cpu time      1.1347: real time      1.1778
    ORTHCH:  cpu time      0.0601: real time      0.0605
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5504: real time      1.5964

 eigenvalue-minimisations  :  1343
 total energy-change (2. order) :-0.4457678E-04  (-0.9475373E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1346960 magnetization 

  free energy =  -0.180155109481E+04  energy without entropy=  -0.180153160910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0606: real time      0.0609
    FORLOC:  cpu time      0.0447: real time      0.0449
    FORNL :  cpu time      0.6565: real time      0.6603
    FORCOR:  cpu time      0.1095: real time      0.1099
    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  =     -1801.55109481 eV

  energy  without entropy=    -1801.53160910  energy(sigma->0) =    -1801.54135196
 
 d Force = 0.4942898E-01[-0.631E-02, 0.105E+00]  d Energy = 0.4927447E-01 0.155E-03
 d Force =-0.4706710E+00[-0.744E+00,-0.197E+00]  d Ewald  =-0.4713950E+00 0.724E-03


--------------------------------------------------------------------------------------------------------


    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     3.730281    0.897544
  FORCE total and by dimension   15.545911    3.572163
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.551095  see above
  kinetic energy EKIN   =        11.378537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172558 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.2031: real time      0.2100
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135910.81 KBytes
  max/ min on nodes  :       6977.28       4336.62

    ORTHCH:  cpu time      0.2405: real time      0.2420
     LOOP+:  cpu time      8.6822: real time      8.7953


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.4033: real time      2.4206
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.5344: real time      2.5526

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.1108067E-01  (-0.5088121E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1372116 magnetization 

  free energy =  -0.180156213090E+04  energy without entropy=  -0.180154183361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2342: real time      0.2361
  RMM-DIIS:  cpu time      1.1559: real time      1.1659
    ORTHCH:  cpu time      0.0659: real time      0.0664
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0670: real time      0.0675
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5992: real time      1.6127

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4712206E-02  (-0.4318190E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1225378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0926
  0.0926

  free energy =  -0.180156684310E+04  energy without entropy=  -0.180155260303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0647
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2740: real time      0.2764
  RMM-DIIS:  cpu time      1.3586: real time      1.3712
    ORTHCH:  cpu time      0.1020: real time      0.1028
       DOS:  cpu time      0.0037: real time      0.0038
    CHARGE:  cpu time      0.0670: real time      0.0674
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8846: real time      1.9019

 eigenvalue-minimisations  :  1726
 total energy-change (2. order) :-0.7108592E-04  (-0.5448639E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1338402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1337
  0.1447  0.1227

  free energy =  -0.180156691419E+04  energy without entropy=  -0.180154875240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0143: real time      0.0144
    EDDIAG:  cpu time      0.2761: real time      0.2781
  RMM-DIIS:  cpu time      1.0895: real time      1.0978
    ORTHCH:  cpu time      0.0621: real time      0.0625
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5073: real time      1.5188

 eigenvalue-minimisations  :  1365
 total energy-change (2. order) :-0.9005404E-04  (-0.9526052E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1338402 magnetization 

  free energy =  -0.180156700424E+04  energy without entropy=  -0.180154795696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0588: real time      0.0594
    FORLOC:  cpu time      0.0459: real time      0.0461
    FORNL :  cpu time      0.6717: real time      0.6755
    FORCOR:  cpu time      0.1112: real time      0.1116
    FORHAR:  cpu time      0.0563: 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  =     -1801.56700424 eV

  energy  without entropy=    -1801.54795696  energy(sigma->0) =    -1801.55748060
 
 d Force = 0.1580870E-01[-0.389E-01, 0.705E-01]  d Energy = 0.1590943E-01-0.101E-03
 d Force =-0.8355682E+00[-0.111E+01,-0.558E+00]  d Ewald  =-0.8361065E+00 0.538E-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     3.449791    0.888915
  FORCE total and by dimension   15.396465    3.329886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.567004  see above
  kinetic energy EKIN   =        11.394048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172956 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.979
    WAVPRE:  cpu time      0.2080: real time      0.2155
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135917.61 KBytes
  max/ min on nodes  :       6976.94       4336.41

    ORTHCH:  cpu time      0.2459: real time      0.2474
     LOOP+:  cpu time      9.0371: real time      9.1536


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0632
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8303: real time      2.8571
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0672: real time      0.0676
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9765: real time      3.0047

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.2274346E-01  (-0.4897698E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1324634 magnetization 

  free energy =  -0.180154417072E+04  energy without entropy=  -0.180152529084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0650
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2766: real time      0.2786
  RMM-DIIS:  cpu time      1.1640: real time      1.1726
    ORTHCH:  cpu time      0.0618: real time      0.0623
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0623: real time      0.0627
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6458: real time      1.6582

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4227353E-02  (-0.4304023E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1392455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0311
  0.0311

  free energy =  -0.180154839808E+04  energy without entropy=  -0.180152740238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0633
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2595: real time      0.2613
  RMM-DIIS:  cpu time      1.2915: real time      1.3008
    ORTHCH:  cpu time      0.0605: real time      0.0609
       DOS:  cpu time      0.0123: real time      0.0123
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7578: real time      1.7703

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.5528039E-03  (-0.6306139E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1363996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0746
  0.0873  0.0620

  free energy =  -0.180154895088E+04  energy without entropy=  -0.180152908629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0832
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2449: real time      0.2465
  RMM-DIIS:  cpu time      0.9442: real time      0.9518
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3426: real time      1.3535

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.7420497E-04  (-0.8320699E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1363996 magnetization 

  free energy =  -0.180154902509E+04  energy without entropy=  -0.180152932880E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0543
    FORLOC:  cpu time      0.0393: real time      0.0395
    FORNL :  cpu time      0.6007: real time      0.6042
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1801.54902509 eV

  energy  without entropy=    -1801.52932880  energy(sigma->0) =    -1801.53917695
 
 d Force =-0.1814135E-01[-0.718E-01, 0.355E-01]  d Energy =-0.1797915E-01-0.162E-03
 d Force =-0.1228095E+01[-0.151E+01,-0.947E+00]  d Ewald  =-0.1228461E+01 0.366E-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     3.538417    0.881954
  FORCE total and by dimension   15.275892    3.027563
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.549025  see above
  kinetic energy EKIN   =        11.375670
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.173355 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.1961: real time      0.2030
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135925.16 KBytes
  max/ min on nodes  :       6975.17       4337.53

    ORTHCH:  cpu time      0.2271: real time      0.2284
     LOOP+:  cpu time      9.0969: real time      9.1781


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.5428: real time      2.5608
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.6680: real time      2.6869

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.5684389E-01  (-0.4789506E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1355389 magnetization 

  free energy =  -0.180149210699E+04  energy without entropy=  -0.180147110189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0533: real time      1.0611
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4644: real time      1.4748

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6482139E-02  (-0.4576846E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1017390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1924
  0.1924

  free energy =  -0.180149858913E+04  energy without entropy=  -0.180149123269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.1590: real time      1.1676
    ORTHCH:  cpu time      0.0663: real time      0.0688
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0750: real time      0.0754
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6049: real time      1.6183

 eigenvalue-minimisations  :  1723
 total energy-change (2. order) : 0.2040558E-02  (-0.7138703E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1309263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1567
  0.1567  0.1567

  free energy =  -0.180149654857E+04  energy without entropy=  -0.180147775895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0638
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.9947: real time      1.0020
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.4084: real time      1.4193

 eigenvalue-minimisations  :  1412
 total energy-change (2. order) :-0.2007786E-03  (-0.1135682E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1288337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7460
  0.1946  1.0217  1.0217

  free energy =  -0.180149674935E+04  energy without entropy=  -0.180147879897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0788
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2294
  RMM-DIIS:  cpu time      0.8552: real time      0.8613
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2104: real time      1.2386

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.1676082E-04  (-0.4996373E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1288337 magnetization 

  free energy =  -0.180149676611E+04  energy without entropy=  -0.180147743952E+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      0.5817: real time      0.5853
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0501: 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  =     -1801.49676611 eV

  energy  without entropy=    -1801.47743952  energy(sigma->0) =    -1801.48710282
 
 d Force =-0.5225592E-01[-0.105E+00, 0.704E-03]  d Energy =-0.5225897E-01 0.305E-05
 d Force =-0.1637245E+01[-0.192E+01,-0.135E+01]  d Ewald  =-0.1637448E+01 0.203E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0848: 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     3.789780    0.878142
  FORCE total and by dimension   15.209862    2.808671
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.496766  see above
  kinetic energy EKIN   =        11.323270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.173496 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.979
    WAVPRE:  cpu time      0.2161: real time      0.2453
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135920.51 KBytes
  max/ min on nodes  :       6976.70       4339.40

    ORTHCH:  cpu time      0.2535: real time      0.2550
     LOOP+:  cpu time      9.7666: real time      9.8906


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0639
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time      2.6652: real time      2.6845
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8000: real time      2.8203

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.8967256E-01  (-0.4291128E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1265865 magnetization 

  free energy =  -0.180140707679E+04  energy without entropy=  -0.180138797717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2393: real time      0.2409
  RMM-DIIS:  cpu time      1.0378: real time      1.0454
    ORTHCH:  cpu time      0.0588: real time      0.0592
       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      1.4630: real time      1.4735

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2642558E-02  (-0.4135847E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1258447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5965
  1.5965

  free energy =  -0.180140971935E+04  energy without entropy=  -0.180139143469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.1570: real time      1.1652
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5722: real time      1.5831

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1061930E-02  (-0.8441618E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1436928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9632
  1.6530  0.2733

  free energy =  -0.180141078128E+04  energy without entropy=  -0.180138730822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0583: real time      1.0660
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4718: real time      1.4820

 eigenvalue-minimisations  :  1542
 total energy-change (2. order) : 0.1290602E-03  (-0.1465393E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1190064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0780
  2.1078  0.9914  0.1348

  free energy =  -0.180141065222E+04  energy without entropy=  -0.180139583490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8127: real time      0.8188
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2232: real time      1.2321

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) : 0.1355101E-03  (-0.4042372E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1247125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1001
  2.2215  1.0208  1.0208  0.1373

  free energy =  -0.180141051671E+04  energy without entropy=  -0.180139338740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2860: real time      0.2886
  RMM-DIIS:  cpu time      0.6861: real time      0.6970
    ORTHCH:  cpu time      0.0908: real time      0.0912
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.1371: real time      1.1515

 eigenvalue-minimisations  :   918
 total energy-change (2. order) : 0.5584981E-05  (-0.9434045E-05)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1247125 magnetization 

  free energy =  -0.180141051112E+04  energy without entropy=  -0.180139235443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0592: real time      0.0595
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5915: real time      0.5948
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0503: 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  =     -1801.41051112 eV

  energy  without entropy=    -1801.39235443  energy(sigma->0) =    -1801.40143278
 
 d Force =-0.8616364E-01[-0.138E+00,-0.338E-01]  d Energy =-0.8625499E-01 0.913E-04
 d Force =-0.2050856E+01[-0.233E+01,-0.177E+01]  d Ewald  =-0.2050935E+01 0.783E-04


--------------------------------------------------------------------------------------------------------


    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     3.961134    0.877615
  FORCE total and by dimension   15.200738    2.845003
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.410511  see above
  kinetic energy EKIN   =        11.237069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.173442 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.981
    WAVPRE:  cpu time      0.1891: real time      0.2229
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135923.02 KBytes
  max/ min on nodes  :       6976.84       4342.20

    ORTHCH:  cpu time      0.2270: real time      0.2283
     LOOP+:  cpu time     11.0280: real time     11.1476


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6875: real time      2.7069
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8128: real time      2.8330

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1221206E+00  (-0.4151125E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1208010 magnetization 

  free energy =  -0.180128839606E+04  energy without entropy=  -0.180127271443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0835
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2319: real time      0.2337
  RMM-DIIS:  cpu time      1.0260: real time      1.0338
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4633: real time      1.4741

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3140650E-02  (-0.3483637E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1406484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1987
  0.1987

  free energy =  -0.180129153671E+04  energy without entropy=  -0.180126890124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.1596: real time      1.1682
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5715: real time      1.5827

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.1471288E-03  (-0.5399991E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1149821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3406
  0.5157  0.1655

  free energy =  -0.180129168384E+04  energy without entropy=  -0.180127800977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0702
    SETDIJ:  cpu time      0.0175: real time      0.0176
    EDDIAG:  cpu time      0.2545: real time      0.2562
  RMM-DIIS:  cpu time      0.9745: real time      0.9829
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4266: real time      1.4379

 eigenvalue-minimisations  :  1403
 total energy-change (2. order) : 0.2018696E-03  (-0.9135395E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1243263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1127
  1.8809  1.3133  0.1437

  free energy =  -0.180129148197E+04  energy without entropy=  -0.180127412150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0685
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2312
  RMM-DIIS:  cpu time      0.9374: real time      0.9444
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3039: real time      1.3136

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) :-0.2819653E-04  (-0.5811143E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1243263 magnetization 

  free energy =  -0.180129151017E+04  energy without entropy=  -0.180127240789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5811: real time      0.5903
    FORCOR:  cpu time      0.1000: real time      0.1003
    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  =     -1801.29151017 eV

  energy  without entropy=    -1801.27240789  energy(sigma->0) =    -1801.28195903
 
 d Force =-0.1193219E+00[-0.171E+00,-0.674E-01]  d Energy =-0.1190010E+00-0.321E-03
 d Force =-0.2455130E+01[-0.274E+01,-0.217E+01]  d Ewald  =-0.2455115E+01-0.146E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1017: real time      0.1024


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.065314    0.879725
  FORCE total and by dimension   15.237288    2.834013
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.291510  see above
  kinetic energy EKIN   =        11.117826
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.173684 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.2037: real time      0.2413
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135928.12 KBytes
  max/ min on nodes  :       6975.35       4343.73

    ORTHCH:  cpu time      0.2627: real time      0.2644
     LOOP+:  cpu time      9.9948: real time     10.1136


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.6985: real time      2.7183
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8223: real time      2.8430

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1525234E+00  (-0.3111665E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1230366 magnetization 

  free energy =  -0.180113895860E+04  energy without entropy=  -0.180112122334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0836
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.0218: real time      1.0299
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4541: real time      1.4657

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3404937E-02  (-0.3195699E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1034702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5074
  0.5074

  free energy =  -0.180114236354E+04  energy without entropy=  -0.180113230603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2865: real time      0.2895
  RMM-DIIS:  cpu time      1.1575: real time      1.1672
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6255: real time      1.6393

 eigenvalue-minimisations  :  1701
 total energy-change (2. order) :-0.8864940E-03  (-0.6206102E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1484606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5568
  0.9618  0.1518

  free energy =  -0.180114325003E+04  energy without entropy=  -0.180111735170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2583: real time      0.2605
  RMM-DIIS:  cpu time      1.1366: real time      1.1456
    ORTHCH:  cpu time      0.0620: real time      0.0624
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0622: real time      0.0627
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5936: real time      1.6061

 eigenvalue-minimisations  :  1454
 total energy-change (2. order) : 0.1141993E-02  (-0.1204521E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1158423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  1.1494  1.1494  0.1423

  free energy =  -0.180114210804E+04  energy without entropy=  -0.180112735491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0637
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2608: real time      0.2627
  RMM-DIIS:  cpu time      0.8279: real time      0.8337
    ORTHCH:  cpu time      0.0605: real time      0.0609
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2263: real time      1.2349

 eigenvalue-minimisations  :   995
 total energy-change (2. order) :-0.6380701E-04  (-0.2826239E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1158423 magnetization 

  free energy =  -0.180114217185E+04  energy without entropy=  -0.180112572376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0590: real time      0.0593
    FORLOC:  cpu time      0.0428: real time      0.0429
    FORNL :  cpu time      0.6321: real time      0.6358
    FORCOR:  cpu time      0.1071: real time      0.1075
    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


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.14217185 eV

  energy  without entropy=    -1801.12572376  energy(sigma->0) =    -1801.13394780
 
 d Force =-0.1495029E+00[-0.199E+00,-0.995E-01]  d Energy =-0.1493383E+00-0.165E-03
 d Force =-0.2834254E+01[-0.311E+01,-0.256E+01]  d Ewald  =-0.2834186E+01-0.687E-04


--------------------------------------------------------------------------------------------------------


    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     4.104040    0.886411
  FORCE total and by dimension   15.353082    2.959037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.142172  see above
  kinetic energy EKIN   =        10.968531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.173641 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1998: real time      0.2083
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135935.72 KBytes
  max/ min on nodes  :       6976.98       4345.24

    ORTHCH:  cpu time      0.2359: real time      0.2373
     LOOP+:  cpu time     10.1623: real time     10.2499


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.8183: real time      2.8388
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9468: real time      2.9681

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1783824E+00  (-0.2525181E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1166953 magnetization 

  free energy =  -0.180096372567E+04  energy without entropy=  -0.180094853050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2345: real time      0.2362
  RMM-DIIS:  cpu time      1.0244: real time      1.0315
    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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4421: real time      1.4519

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2813535E-02  (-0.2863303E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1170686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5825
  0.5825

  free energy =  -0.180096653921E+04  energy without entropy=  -0.180095117852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.1733: real time      1.1817
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5857: real time      1.5969

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.3760209E-03  (-0.4145455E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1144071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3827
  0.3827  0.3827

  free energy =  -0.180096691523E+04  energy without entropy=  -0.180095259750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2938: real time      0.2955
  RMM-DIIS:  cpu time      0.8766: real time      0.8830
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2987: real time      1.3075

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4296165E-04  (-0.6008086E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1144071 magnetization 

  free energy =  -0.180096695819E+04  energy without entropy=  -0.180095155439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6489: real time      0.6525
    FORCOR:  cpu time      0.1316: real time      0.1320
    FORHAR:  cpu time      0.0573: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.96695819 eV

  energy  without entropy=    -1800.95155439  energy(sigma->0) =    -1800.95925629
 
 d Force =-0.1754284E+00[-0.225E+00,-0.126E+00]  d Energy =-0.1752137E+00-0.215E-03
 d Force =-0.3175323E+01[-0.344E+01,-0.291E+01]  d Ewald  =-0.3175234E+01-0.895E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0887


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.107171    0.895751
  FORCE total and by dimension   15.514868    3.089603
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.966958  see above
  kinetic energy EKIN   =        10.793433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.173525 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1872: real time      0.2200
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135934.34 KBytes
  max/ min on nodes  :       6974.05       4345.59

    ORTHCH:  cpu time      0.2250: real time      0.2262
     LOOP+:  cpu time      8.7243: real time      8.8421


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8181: real time      2.8378
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9451: real time      2.9659

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1979195E+00  (-0.2524939E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1126148 magnetization 

  free energy =  -0.180076899577E+04  energy without entropy=  -0.180075567797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0213: real time      1.0284
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4443

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2217886E-02  (-0.2390363E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1097508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1834
  0.1834

  free energy =  -0.180077121366E+04  energy without entropy=  -0.180075882515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2357
  RMM-DIIS:  cpu time      1.1744: real time      1.1829
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1633: real time      0.1640
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6996: real time      1.7146

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.3437813E-03  (-0.3745424E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1121518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2221
  0.2221  0.2221

  free energy =  -0.180077155744E+04  energy without entropy=  -0.180075797912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: 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      0.8790: real time      0.8853
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2379: real time      1.2465

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.6234213E-04  (-0.5586619E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1121518 magnetization 

  free energy =  -0.180077161978E+04  energy without entropy=  -0.180075915712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5865
    FORCOR:  cpu time      0.1113: real time      0.1118
    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  =     -1800.77161978 eV

  energy  without entropy=    -1800.75915712  energy(sigma->0) =    -1800.76538845
 
 d Force =-0.1958295E+00[-0.243E+00,-0.149E+00]  d Energy =-0.1953384E+00-0.491E-03
 d Force =-0.3462353E+01[-0.372E+01,-0.320E+01]  d Ewald  =-0.3462260E+01-0.931E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     4.079120    0.908006
  FORCE total and by dimension   15.727117    3.193663
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.771620  see above
  kinetic energy EKIN   =        10.598034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.173586 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1901: real time      0.1994
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135940.54 KBytes
  max/ min on nodes  :       6973.32       4345.76

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.6861: real time      8.7631


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.2102: real time      3.2360
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0613: real time      0.0617
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.3452: real time      3.3721

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2108287E+00  (-0.2270248E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1129111 magnetization 

  free energy =  -0.180056072871E+04  energy without entropy=  -0.180054750352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2565: real time      0.2582
  RMM-DIIS:  cpu time      1.0845: real time      1.0921
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5338: real time      1.5445

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2817113E-02  (-0.2588879E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0962702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2922
  0.2922

  free energy =  -0.180056354582E+04  energy without entropy=  -0.180055710051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2431: real time      0.2448
  RMM-DIIS:  cpu time      1.2166: real time      1.2254
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6453: real time      1.6570

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) : 0.1627205E-03  (-0.4835841E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1092950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2815
  0.2815  0.2815

  free energy =  -0.180056338310E+04  energy without entropy=  -0.180055131204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2999: real time      0.3021
  RMM-DIIS:  cpu time      0.9017: real time      0.9084
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3306: real time      1.3403

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3483327E-04  (-0.6258415E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1092950 magnetization 

  free energy =  -0.180056341793E+04  energy without entropy=  -0.180055244425E+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      0.5872: real time      0.5906
    FORCOR:  cpu time      0.1047: real time      0.1052
    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  =     -1800.56341793 eV

  energy  without entropy=    -1800.55244425  energy(sigma->0) =    -1800.55793109
 
 d Force =-0.2084962E+00[-0.254E+00,-0.163E+00]  d Energy =-0.2082018E+00-0.294E-03
 d Force =-0.3684120E+01[-0.393E+01,-0.344E+01]  d Ewald  =-0.3684044E+01-0.765E-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     4.040010    0.921084
  FORCE total and by dimension   15.953648    3.288607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.563418  see above
  kinetic energy EKIN   =        10.390025
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.173393 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   286.104
 mean temperature <T/S>/<1/S>  :   286.104

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1973: real time      0.2364
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135937.73 KBytes
  max/ min on nodes  :       6971.16       4347.48

    ORTHCH:  cpu time      0.2253: real time      0.2269
     LOOP+:  cpu time      9.2139: real time      9.3229


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.0294: real time      3.0517
       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      3.1529: real time      3.1761

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.2149796E+00  (-0.2927671E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1058393 magnetization 

  free energy =  -0.180034840354E+04  energy without entropy=  -0.180033807720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.0269: real time      1.0345
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4416: real time      1.4518

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1955029E-02  (-0.2325559E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1002618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0101
  1.0101

  free energy =  -0.180035035857E+04  energy without entropy=  -0.180034185517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.1893: real time      1.1977
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6011: real time      1.6121

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) :-0.6621533E-03  (-0.4838399E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1153768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6845
  1.1251  0.2439

  free energy =  -0.180035102073E+04  energy without entropy=  -0.180033640954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      0.9269: real time      0.9335
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.3410: real time      1.3502

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) : 0.3257060E-03  (-0.8972510E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1019683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  1.0890  1.0890  0.2071

  free energy =  -0.180035069502E+04  energy without entropy=  -0.180034154194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.6846: real time      0.6896
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0425: real time      1.0499

 eigenvalue-minimisations  :   947
 total energy-change (2. order) :-0.1971211E-04  (-0.1983750E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1019683 magnetization 

  free energy =  -0.180035071473E+04  energy without entropy=  -0.180034122085E+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      0.5819: real time      0.5853
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1800.35071473 eV

  energy  without entropy=    -1800.34122085  energy(sigma->0) =    -1800.34596779
 
 d Force =-0.2127183E+00[-0.255E+00,-0.170E+00]  d Energy =-0.2127032E+00-0.151E-04
 d Force =-0.3830218E+01[-0.406E+01,-0.360E+01]  d Ewald  =-0.3830169E+01-0.490E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: 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     3.995658    0.935015
  FORCE total and by dimension   16.194943    3.369054
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0015

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.350715  see above
  kinetic energy EKIN   =        10.177835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172879 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.1866: real time      0.2311
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135940.41 KBytes
  max/ min on nodes  :       6970.49       4347.23

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      9.9181: real time     10.0362


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      3.0315: real time      3.0519
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1556: real time      3.1770

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.2107342E+00  (-0.2101892E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0985954 magnetization 

  free energy =  -0.180013996083E+04  energy without entropy=  -0.180013325240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      1.0208: real time      1.0278
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2280213E-02  (-0.2286335E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1038897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.180014224104E+04  energy without entropy=  -0.180013289008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.1830: real time      1.1916
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5937: real time      1.6049

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.3360704E-03  (-0.4144010E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0951684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5156
  0.7114  0.3197

  free energy =  -0.180014257711E+04  energy without entropy=  -0.180013686849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0862
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.8851: real time      0.8919
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2716: real time      1.2809

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) : 0.5950819E-04  (-0.6528915E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0951684 magnetization 

  free energy =  -0.180014251761E+04  energy without entropy=  -0.180013508683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0521
    FORLOC:  cpu time      0.0379: real time      0.0382
    FORNL :  cpu time      0.5885: real time      0.5917
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1800.14251761 eV

  energy  without entropy=    -1800.13508683  energy(sigma->0) =    -1800.13880222
 
 d Force =-0.2082943E+00[-0.249E+00,-0.168E+00]  d Energy =-0.2081971E+00-0.971E-04
 d Force =-0.3895156E+01[-0.411E+01,-0.368E+01]  d Ewald  =-0.3895135E+01-0.207E-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     3.967432    0.948991
  FORCE total and by dimension   16.437001    3.455277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.142518  see above
  kinetic energy EKIN   =         9.970090
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172428 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.2040: real time      0.2440
    FEWALD:  cpu time      0.0168: real time      0.0169

 real space projection operators:
  total allocation   :     135942.91 KBytes
  max/ min on nodes  :       6969.38       4348.69

    ORTHCH:  cpu time      0.2479: real time      0.2497
     LOOP+:  cpu time      8.8501: real time      8.9532


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8665: real time      2.8880
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9919: real time      3.0144

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1968515E+00  (-0.2127850E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0981032 magnetization 

  free energy =  -0.179994572559E+04  energy without entropy=  -0.179993961937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2761: real time      0.2777
  RMM-DIIS:  cpu time      1.0224: real time      1.0295
    ORTHCH:  cpu time      0.0577: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4824: real time      1.4921

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1724252E-02  (-0.1758959E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0911897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4674
  0.4674

  free energy =  -0.179994744984E+04  energy without entropy=  -0.179994383536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.2062: real time      1.2150
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6354

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.2403452E-03  (-0.3390709E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0936433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3706
  0.3706  0.3706

  free energy =  -0.179994769019E+04  energy without entropy=  -0.179994250000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.8075: real time      0.8132
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.1667: real time      1.1748

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) :-0.4018638E-04  (-0.4431773E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0936433 magnetization 

  free energy =  -0.179994773037E+04  energy without entropy=  -0.179994279496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6008: real time      0.6050
    FORCOR:  cpu time      0.1228: real time      0.1265
    FORHAR:  cpu time      0.0548: real time      0.0550
    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  =     -1799.94773037 eV

  energy  without entropy=    -1799.94279496  energy(sigma->0) =    -1799.94526266
 
 d Force =-0.1949395E+00[-0.233E+00,-0.157E+00]  d Energy =-0.1947872E+00-0.152E-03
 d Force =-0.3875469E+01[-0.408E+01,-0.367E+01]  d Ewald  =-0.3875482E+01 0.126E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0810: 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     3.947340    0.961653
  FORCE total and by dimension   16.656319    3.531085
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.947730  see above
  kinetic energy EKIN   =         9.775651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172079 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.2589: real time      0.2715
    FEWALD:  cpu time      0.0094: real time      0.0095

 real space projection operators:
  total allocation   :     135942.38 KBytes
  max/ min on nodes  :       6969.05       4349.01

    ORTHCH:  cpu time      0.2742: real time      0.2758
     LOOP+:  cpu time      8.7926: real time      8.9103


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8569: real time      2.8768
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9858: real time      3.0066

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1750610E+00  (-0.1766899E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0910065 magnetization 

  free energy =  -0.179977262919E+04  energy without entropy=  -0.179976955247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2988: real time      0.3006
  RMM-DIIS:  cpu time      1.0168: real time      1.0240
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4954: real time      1.5054

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1759767E-02  (-0.1864837E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0899102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4806
  0.4806

  free energy =  -0.179977438895E+04  energy without entropy=  -0.179977169698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2338: real time      0.2356
  RMM-DIIS:  cpu time      1.1919: real time      1.2001
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6075: real time      1.6187

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3516086E-03  (-0.3700167E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0898169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  0.8163  0.8163

  free energy =  -0.179977474056E+04  energy without entropy=  -0.179977196474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      0.8350: real time      0.8409
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1954: real time      1.2036

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.4467489E-05  (-0.5361707E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0898169 magnetization 

  free energy =  -0.179977474503E+04  energy without entropy=  -0.179977199848E+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      0.5878: real time      0.5911
    FORCOR:  cpu time      0.1018: real time      0.1021
    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  =     -1799.77474503 eV

  energy  without entropy=    -1799.77199848  energy(sigma->0) =    -1799.77337175
 
 d Force =-0.1730366E+00[-0.209E+00,-0.137E+00]  d Energy =-0.1729853E+00-0.512E-04
 d Force =-0.3774222E+01[-0.396E+01,-0.358E+01]  d Ewald  =-0.3774258E+01 0.352E-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     3.947063    0.972416
  FORCE total and by dimension   16.842739    3.606660
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.774745  see above
  kinetic energy EKIN   =         9.603056
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.171689 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.1870: real time      0.2208
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135951.24 KBytes
  max/ min on nodes  :       6970.44       4348.45

    ORTHCH:  cpu time      0.2265: real time      0.2278
     LOOP+:  cpu time      8.6325: real time      8.7268


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.9383: real time      2.9589
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0737: real time      3.0953

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1458098E+00  (-0.2136005E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0874069 magnetization 

  free energy =  -0.179962893072E+04  energy without entropy=  -0.179962777704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0657
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.3019: real time      0.3036
  RMM-DIIS:  cpu time      1.1550: real time      1.1626
    ORTHCH:  cpu time      0.0832: real time      0.0836
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6713: real time      1.6818

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1574106E-02  (-0.1696748E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0847699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  0.7495

  free energy =  -0.179963050483E+04  energy without entropy=  -0.179962954482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0672
    SETDIJ:  cpu time      0.0227: real time      0.0227
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.1904: real time      1.1995
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6182: real time      1.6298

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3063683E-03  (-0.3336387E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0841757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9664
  0.9664  0.9664

  free energy =  -0.179963081119E+04  energy without entropy=  -0.179962978509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.8338: real time      0.8401
    ORTHCH:  cpu time      0.0673: real time      0.0676
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2030: real time      1.2128

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.2534167E-04  (-0.4549783E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0841757 magnetization 

  free energy =  -0.179963083654E+04  energy without entropy=  -0.179962979380E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0807: real time      0.0815
    FORLOC:  cpu time      0.0468: real time      0.0470
    FORNL :  cpu time      2.3819: real time      2.3937
    FORCOR:  cpu time      0.1098: real time      0.1103
    FORHAR:  cpu time      0.0555: real time      0.0557
    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  =     -1799.63083654 eV

  energy  without entropy=    -1799.62979380  energy(sigma->0) =    -1799.63031517
 
 d Force =-0.1439778E+00[-0.178E+00,-0.110E+00]  d Energy =-0.1439085E+00-0.693E-04
 d Force =-0.3595543E+01[-0.377E+01,-0.342E+01]  d Ewald  =-0.3595580E+01 0.370E-04


--------------------------------------------------------------------------------------------------------


    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     3.962190    0.980511
  FORCE total and by dimension   16.982957    3.676514
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.630837  see above
  kinetic energy EKIN   =         9.459418
  kin. lattice  EKIN_LAT=         0.000000  (temperature  244.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.171419 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.006
    WAVPRE:  cpu time      0.2065: real time      0.2138
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135946.51 KBytes
  max/ min on nodes  :       6970.02       4348.91

    ORTHCH:  cpu time      0.2394: real time      0.2409
     LOOP+:  cpu time     10.7990: real time     10.8804


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.9471: real time      2.9686
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0750: real time      3.0974

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1110970E+00  (-0.1761401E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0820710 magnetization 

  free energy =  -0.179951971424E+04  energy without entropy=  -0.179951950133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0949: real time      0.0963
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0279: real time      1.0352
    ORTHCH:  cpu time      0.0548: real time      0.0554
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4750: real time      1.4861

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1433606E-02  (-0.1486149E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0818695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  0.7976

  free energy =  -0.179952114785E+04  energy without entropy=  -0.179952098224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2677: real time      0.2693
  RMM-DIIS:  cpu time      1.2429: real time      1.2524
    ORTHCH:  cpu time      0.0558: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6902: real time      1.7025

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.2615803E-03  (-0.2885499E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0816681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9568
  0.9568  0.9568

  free energy =  -0.179952140943E+04  energy without entropy=  -0.179952124850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      0.8210: real time      0.8270
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1822: real time      1.1904

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.1788884E-04  (-0.4316706E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0816681 magnetization 

  free energy =  -0.179952142732E+04  energy without entropy=  -0.179952125468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0559
    FORLOC:  cpu time      0.0477: real time      0.0478
    FORNL :  cpu time      0.5958: real time      0.5992
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1799.52142732 eV

  energy  without entropy=    -1799.52125468  energy(sigma->0) =    -1799.52134100
 
 d Force =-0.1094014E+00[-0.143E+00,-0.761E-01]  d Energy =-0.1094092E+00 0.781E-05
 d Force =-0.3348346E+01[-0.352E+01,-0.318E+01]  d Ewald  =-0.3348381E+01 0.346E-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     3.995921    0.985876
  FORCE total and by dimension   17.075877    3.743779
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.521427  see above
  kinetic energy EKIN   =         9.350253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.171175 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.004
    WAVPRE:  cpu time      0.1891: real time      0.2045
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135926.15 KBytes
  max/ min on nodes  :       6967.37       4348.26

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.7915: real time      8.8717


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8786: real time      2.8999
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0028: real time      3.0250

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7260384E-01  (-0.1840078E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0793606 magnetization 

  free energy =  -0.179944880559E+04  energy without entropy=  -0.179944879647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0203: real time      1.0280
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1273921E-02  (-0.1326006E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0780251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181

  free energy =  -0.179945007951E+04  energy without entropy=  -0.179945006867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0661
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2526: real time      0.2541
  RMM-DIIS:  cpu time      1.2092: real time      1.2182
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6443: real time      1.6610

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.2682926E-03  (-0.2743573E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0773234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7248
  0.7248  0.7248

  free energy =  -0.179945034780E+04  energy without entropy=  -0.179945033598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: 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      0.8043: real time      0.8100
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1632: real time      1.1714

 eigenvalue-minimisations  :  1101
 total energy-change (2. order) :-0.2449691E-04  (-0.3543115E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0773234 magnetization 

  free energy =  -0.179945037230E+04  energy without entropy=  -0.179945036031E+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      0.5848: real time      0.5881
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1799.45037230 eV

  energy  without entropy=    -1799.45036031  energy(sigma->0) =    -1799.45036630
 
 d Force =-0.7114914E-01[-0.104E+00,-0.385E-01]  d Energy =-0.7105502E-01-0.941E-04
 d Force =-0.3042646E+01[-0.321E+01,-0.288E+01]  d Ewald  =-0.3042668E+01 0.213E-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     4.043355    0.988233
  FORCE total and by dimension   17.116695    3.804095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.450372  see above
  kinetic energy EKIN   =         9.279215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.171158 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.2933: real time      0.8410
    FEWALD:  cpu time      0.0105: real time      0.0109

 real space projection operators:
  total allocation   :     135927.69 KBytes
  max/ min on nodes  :       6967.87       4348.02

    ORTHCH:  cpu time      0.2507: real time      0.2534
     LOOP+:  cpu time      8.7203: real time      9.3386


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8379: real time      2.8578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9615: real time      2.9822

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.3248989E-01  (-0.1686132E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0738030 magnetization 

  free energy =  -0.179941785791E+04  energy without entropy=  -0.179941785758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.0239: real time      1.0313
    ORTHCH:  cpu time      0.0895: real time      0.0898
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0714: real time      0.0717
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4904: real time      1.5006

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1308919E-02  (-0.1367777E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0743537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5744
  0.5744

  free energy =  -0.179941916683E+04  energy without entropy=  -0.179941916633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0648
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3464: real time      0.3487
  RMM-DIIS:  cpu time      1.3177: real time      1.3283
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8525: real time      1.8664

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3440296E-03  (-0.3489336E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0746057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7223
  0.7223  0.7223

  free energy =  -0.179941951086E+04  energy without entropy=  -0.179941951032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3126: real time      0.3146
  RMM-DIIS:  cpu time      0.8488: real time      0.8543
    ORTHCH:  cpu time      0.0566: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2917: real time      1.3002

 eigenvalue-minimisations  :  1106
 total energy-change (2. order) :-0.1799115E-04  (-0.3549387E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0746057 magnetization 

  free energy =  -0.179941952885E+04  energy without entropy=  -0.179941952834E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5883: real time      0.5916
    FORCOR:  cpu time      0.1021: real time      0.1025
    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  =     -1799.41952885 eV

  energy  without entropy=    -1799.41952834  energy(sigma->0) =    -1799.41952860
 
 d Force =-0.3104139E-01[-0.634E-01, 0.127E-02]  d Energy =-0.3084345E-01-0.198E-03
 d Force =-0.2691313E+01[-0.285E+01,-0.253E+01]  d Ewald  =-0.2691312E+01-0.175E-05


--------------------------------------------------------------------------------------------------------


    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     4.100026    0.987761
  FORCE total and by dimension   17.108528    3.853798
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.419529  see above
  kinetic energy EKIN   =         9.248165
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.171364 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.997
    WAVPRE:  cpu time      0.1860: real time      0.2215
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135921.52 KBytes
  max/ min on nodes  :       6968.01       4348.34

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.9418: real time      9.0394


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8101: real time      2.8303
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9334: real time      2.9545

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7766308E-02  (-0.1668393E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0710969 magnetization 

  free energy =  -0.179942727717E+04  energy without entropy=  -0.179942727715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1118: real time      0.1125
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.0698: real time      1.0772
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5284: real time      1.5385

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1160189E-02  (-0.1229505E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0700126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  0.6610

  free energy =  -0.179942843736E+04  energy without entropy=  -0.179942843734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.2343: real time      1.2446
    ORTHCH:  cpu time      0.0637: real time      0.0641
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0675: real time      0.0682
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6706: real time      1.6841

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3036111E-03  (-0.3096115E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0694360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8461
  0.8461  0.8461

  free energy =  -0.179942874097E+04  energy without entropy=  -0.179942874095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2766: real time      0.2785
  RMM-DIIS:  cpu time      0.8805: real time      0.8866
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2993: real time      1.3085

 eigenvalue-minimisations  :  1078
 total energy-change (2. order) :-0.1678833E-04  (-0.3389442E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0694360 magnetization 

  free energy =  -0.179942875776E+04  energy without entropy=  -0.179942875774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0628: real time      0.0631
    FORLOC:  cpu time      0.0552: real time      0.0553
    FORNL :  cpu time      0.6703: real time      0.6800
    FORCOR:  cpu time      0.1129: real time      0.1134
    FORHAR:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.42875776 eV

  energy  without entropy=    -1799.42875774  energy(sigma->0) =    -1799.42875775
 
 d Force = 0.9046580E-02[-0.235E-01, 0.416E-01]  d Energy = 0.9228906E-02-0.182E-03
 d Force =-0.2308189E+01[-0.247E+01,-0.215E+01]  d Ewald  =-0.2308157E+01-0.325E-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     4.165437    0.984429
  FORCE total and by dimension   17.050806    3.893626
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.428758  see above
  kinetic energy EKIN   =         9.257083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.171674 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.993
    WAVPRE:  cpu time      0.2002: real time      0.2349
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135927.62 KBytes
  max/ min on nodes  :       6969.47       4348.16

    ORTHCH:  cpu time      0.2494: real time      0.2508
     LOOP+:  cpu time      8.9550: real time      9.0614


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0636
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      2.8052: real time      2.8251
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0533: real time      0.0535
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9379: real time      2.9588

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4591025E-01  (-0.1772363E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0653910 magnetization 

  free energy =  -0.179947465122E+04  energy without entropy=  -0.179947465122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0899
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2349: real time      0.2364
  RMM-DIIS:  cpu time      1.0744: real time      1.0821
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5209: real time      1.5329

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1111609E-02  (-0.1156488E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0658976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6977
  0.6977

  free energy =  -0.179947576283E+04  energy without entropy=  -0.179947576283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0120
    EDDIAG:  cpu time      0.2342: real time      0.2357
  RMM-DIIS:  cpu time      1.2019: real time      1.2102
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6212: real time      1.6323

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2453072E-03  (-0.2496162E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0660759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  0.7731  0.7731

  free energy =  -0.179947600813E+04  energy without entropy=  -0.179947600813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2359: real time      0.2373
  RMM-DIIS:  cpu time      0.7957: real time      0.8013
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1600: real time      1.1679

 eigenvalue-minimisations  :  1101
 total energy-change (2. order) :-0.2042086E-04  (-0.3334288E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0660759 magnetization 

  free energy =  -0.179947602856E+04  energy without entropy=  -0.179947602856E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0509: real time      0.0518
    FORNL :  cpu time      0.6267: real time      0.6343
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1799.47602856 eV

  energy  without entropy=    -1799.47602856  energy(sigma->0) =    -1799.47602856
 
 d Force = 0.4716346E-01[ 0.139E-01, 0.804E-01]  d Energy = 0.4727080E-01-0.107E-03
 d Force =-0.1907745E+01[-0.207E+01,-0.174E+01]  d Ewald  =-0.1907682E+01-0.623E-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     4.236873    0.978715
  FORCE total and by dimension   16.951833    3.922559
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.476029  see above
  kinetic energy EKIN   =         9.304018
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172010 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   246.901
 mean temperature <T/S>/<1/S>  :   246.901

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.990
    WAVPRE:  cpu time      0.2016: real time      0.2153
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135927.27 KBytes
  max/ min on nodes  :       6971.56       4349.30

    ORTHCH:  cpu time      0.2248: real time      0.2260
     LOOP+:  cpu time      8.6523: real time      8.7334


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7759: real time      2.7965
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9016: real time      2.9231

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8042664E-01  (-0.1133636E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0613550 magnetization 

  free energy =  -0.179955643477E+04  energy without entropy=  -0.179955643477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.0250: real time      1.0321
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4411: real time      1.4508

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9265375E-03  (-0.9564792E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0607137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  0.6504

  free energy =  -0.179955736131E+04  energy without entropy=  -0.179955736131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.1998: real time      1.2080
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6145: real time      1.6253

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2250259E-03  (-0.2290882E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0603268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5867
  0.5867  0.5867

  free energy =  -0.179955758633E+04  energy without entropy=  -0.179955758633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.7917: real time      0.7967
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1520: real time      1.1599

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1972503E-04  (-0.2693916E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0603268 magnetization 

  free energy =  -0.179955760606E+04  energy without entropy=  -0.179955760606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5849: real time      0.5884
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1799.55760606 eV

  energy  without entropy=    -1799.55760606  energy(sigma->0) =    -1799.55760606
 
 d Force = 0.8151519E-01[ 0.470E-01, 0.116E+00]  d Energy = 0.8157750E-01-0.623E-04
 d Force =-0.1503587E+01[-0.168E+01,-0.133E+01]  d Ewald  =-0.1503497E+01-0.903E-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     4.314793    0.971160
  FORCE total and by dimension   16.820988    3.941731
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.557606  see above
  kinetic energy EKIN   =         9.385225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172381 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.988
    WAVPRE:  cpu time      0.2217: real time      0.2661
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135933.92 KBytes
  max/ min on nodes  :       6972.38       4347.95

    ORTHCH:  cpu time      0.2257: real time      0.2272
     LOOP+:  cpu time      8.4852: real time      8.5906


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time      2.9110: real time      2.9311
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0444: real time      3.0655

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1093822E+00  (-0.1409173E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0537915 magnetization 

  free energy =  -0.179966696852E+04  energy without entropy=  -0.179966696852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0621
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2353: real time      0.2367
  RMM-DIIS:  cpu time      1.0255: real time      1.0324
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4450: real time      1.4555

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1142066E-02  (-0.1196673E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0554522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6031
  0.6031

  free energy =  -0.179966811058E+04  energy without entropy=  -0.179966811058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.2264: real time      1.2351
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6398: real time      1.6511

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3225968E-03  (-0.3256414E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0563673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6283
  0.6283  0.6283

  free energy =  -0.179966843318E+04  energy without entropy=  -0.179966843318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.7688: real time      0.7740
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1279: real time      1.1355

 eigenvalue-minimisations  :  1071
 total energy-change (2. order) :-0.1822061E-04  (-0.3116479E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0563673 magnetization 

  free energy =  -0.179966845140E+04  energy without entropy=  -0.179966845140E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6437: real time      0.6470
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1799.66845140 eV

  energy  without entropy=    -1799.66845140  energy(sigma->0) =    -1799.66845140
 
 d Force = 0.1107054E+00[ 0.748E-01, 0.147E+00]  d Energy = 0.1108453E+00-0.140E-03
 d Force =-0.1107482E+01[-0.129E+01,-0.927E+00]  d Ewald  =-0.1107368E+01-0.114E-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     4.394531    0.962358
  FORCE total and by dimension   16.668523    3.948570
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.668451  see above
  kinetic energy EKIN   =         9.495570
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.172881 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.1876: real time      0.2317
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135929.03 KBytes
  max/ min on nodes  :       6972.63       4347.20

    ORTHCH:  cpu time      0.2300: real time      0.2319
     LOOP+:  cpu time      8.6649: real time      8.7699


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8470: real time      2.8666
       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      2.9720: real time      2.9925

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1327992E+00  (-0.1604745E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0511725 magnetization 

  free energy =  -0.179980123241E+04  energy without entropy=  -0.179980123241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0912
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.0206: real time      1.0283
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4595: real time      1.4710

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1050869E-02  (-0.1133562E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0503934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6528
  0.6528

  free energy =  -0.179980228328E+04  energy without entropy=  -0.179980228328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2318: real time      1.2407
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6431: real time      1.6546

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.2722554E-03  (-0.2753633E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0498852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7569
  0.7569  0.7569

  free energy =  -0.179980255554E+04  energy without entropy=  -0.179980255554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.7860: real time      0.7917
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1447: real time      1.1528

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1604521E-04  (-0.3302645E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0498852 magnetization 

  free energy =  -0.179980257158E+04  energy without entropy=  -0.179980257158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5946: real time      0.6426
    FORCOR:  cpu time      0.1020: real time      0.1024
    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  =     -1799.80257158 eV

  energy  without entropy=    -1799.80257158  energy(sigma->0) =    -1799.80257158
 
 d Force = 0.1339344E+00[ 0.964E-01, 0.172E+00]  d Energy = 0.1341202E+00-0.186E-03
 d Force =-0.7294358E+00[-0.921E+00,-0.538E+00]  d Ewald  =-0.7292995E+00-0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0995


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.473602    0.953046
  FORCE total and by dimension   16.507240    3.943477
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.802572  see above
  kinetic energy EKIN   =         9.629121
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.173451 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.986
    WAVPRE:  cpu time      0.1868: real time      0.2319
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135918.46 KBytes
  max/ min on nodes  :       6974.02       4347.45

    ORTHCH:  cpu time      0.2230: real time      0.2246
     LOOP+:  cpu time      8.5707: real time      8.7454


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8703: real time      2.8909
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9930: real time      3.0145

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1497630E+00  (-0.1376451E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0422177 magnetization 

  free energy =  -0.179995231854E+04  energy without entropy=  -0.179995231854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0665
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.0227: real time      1.0298
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4514

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9680246E-03  (-0.1045138E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0445759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6835
  0.6835

  free energy =  -0.179995328656E+04  energy without entropy=  -0.179995328656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0119
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.2055: real time      1.2146
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6187: real time      1.6307

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.2410723E-03  (-0.2439198E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0457420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7435
  0.7435  0.7435

  free energy =  -0.179995352763E+04  energy without entropy=  -0.179995352763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.7591: real time      0.7644
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1177: real time      1.1254

 eigenvalue-minimisations  :  1035
 total energy-change (2. order) :-0.1195722E-04  (-0.2773778E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0457420 magnetization 

  free energy =  -0.179995353959E+04  energy without entropy=  -0.179995353959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5851: real time      0.5884
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1799.95353959 eV

  energy  without entropy=    -1799.95353959  energy(sigma->0) =    -1799.95353959
 
 d Force = 0.1508199E+00[ 0.112E+00, 0.190E+00]  d Energy = 0.1509680E+00-0.148E-03
 d Force =-0.3768166E+00[-0.580E+00,-0.174E+00]  d Ewald  =-0.3766803E+00-0.136E-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     4.548917    0.943974
  FORCE total and by dimension   16.350109    3.926053
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.953540  see above
  kinetic energy EKIN   =         9.779564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.173975 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1949: real time      0.2028
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135906.36 KBytes
  max/ min on nodes  :       6973.26       4347.06

    ORTHCH:  cpu time      0.2249: real time      0.2265
     LOOP+:  cpu time      8.5190: real time      8.5943


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8043: real time      2.8265
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9291: real time      2.9520

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1604221E+00  (-0.1054817E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0398125 magnetization 

  free energy =  -0.180011394973E+04  energy without entropy=  -0.180011394973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2882: real time      0.2902
  RMM-DIIS:  cpu time      1.0630: real time      1.0706
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5323: real time      1.5431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9550082E-03  (-0.1014322E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0395520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.6652

  free energy =  -0.180011490474E+04  energy without entropy=  -0.180011490474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.3621: real time      1.3726
    ORTHCH:  cpu time      0.0642: real time      0.0646
       DOS:  cpu time      0.0037: real time      0.0037
    CHARGE:  cpu time      0.0673: real time      0.0677
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7999: real time      1.8131

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2631221E-03  (-0.2675620E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0392908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6513
  0.6513  0.6513

  free energy =  -0.180011516786E+04  energy without entropy=  -0.180011516786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0651
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.2703: real time      0.2721
  RMM-DIIS:  cpu time      0.8227: real time      0.8282
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.2337: real time      1.2420

 eigenvalue-minimisations  :  1033
 total energy-change (2. order) :-0.1447459E-04  (-0.2670537E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0392908 magnetization 

  free energy =  -0.180011518233E+04  energy without entropy=  -0.180011518233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0626: real time      0.0630
    FORLOC:  cpu time      0.0456: real time      0.0457
    FORNL :  cpu time      0.6623: real time      0.6717
    FORCOR:  cpu time      0.1114: real time      0.1119
    FORHAR:  cpu time      0.0565: 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  =     -1800.11518233 eV

  energy  without entropy=    -1800.11518233  energy(sigma->0) =    -1800.11518233
 
 d Force = 0.1614937E+00[ 0.121E+00, 0.202E+00]  d Energy = 0.1616427E+00-0.149E-03
 d Force =-0.5487276E-01[-0.270E+00, 0.160E+00]  d Ewald  =-0.5474997E-01-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0796: 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     4.616869    0.936027
  FORCE total and by dimension   16.212455    3.897453
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0005: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.115182  see above
  kinetic energy EKIN   =         9.940720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  257.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.174462 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.1979: real time      0.2371
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135907.08 KBytes
  max/ min on nodes  :       6975.23       4348.19

    ORTHCH:  cpu time      0.2422: real time      0.2437
     LOOP+:  cpu time      8.9847: real time      9.0962


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.9578: real time      2.9780
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0860: real time      3.1072

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1655750E+00  (-0.1769136E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0318045 magnetization 

  free energy =  -0.180028074285E+04  energy without entropy=  -0.180028074285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0824
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2330: real time      0.2349
  RMM-DIIS:  cpu time      1.0225: real time      1.0301
    ORTHCH:  cpu time      0.0573: real time      0.0576
       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      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4601: real time      1.4707

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1061748E-02  (-0.1131749E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0341207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6557
  0.6557

  free energy =  -0.180028180460E+04  energy without entropy=  -0.180028180460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.2470: real time      1.2557
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6600: real time      1.6713

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.2696265E-03  (-0.2740491E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0353092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6964
  0.6964  0.6964

  free energy =  -0.180028207423E+04  energy without entropy=  -0.180028207423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0849
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2617: real time      0.2633
  RMM-DIIS:  cpu time      0.7694: real time      0.7756
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1843: real time      1.1930

 eigenvalue-minimisations  :  1081
 total energy-change (2. order) :-0.1473261E-04  (-0.3144126E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0353092 magnetization 

  free energy =  -0.180028208896E+04  energy without entropy=  -0.180028208896E+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      0.5875: real time      0.5909
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1800.28208896 eV

  energy  without entropy=    -1800.28208896  energy(sigma->0) =    -1800.28208896
 
 d Force = 0.1667157E+00[ 0.125E+00, 0.209E+00]  d Energy = 0.1669066E+00-0.191E-03
 d Force = 0.2343107E+00[ 0.787E-02, 0.461E+00]  d Ewald  = 0.2344199E+00-0.109E-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     4.671879    0.929729
  FORCE total and by dimension   16.103370    3.858004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.282089  see above
  kinetic energy EKIN   =        10.107155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.174934 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1956: real time      0.2032
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135906.68 KBytes
  max/ min on nodes  :       6977.20       4349.62

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.7442: real time      8.8147


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9433: real time      2.9644
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0682: real time      3.0902

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1660223E+00  (-0.1484794E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0295298 magnetization 

  free energy =  -0.180044809656E+04  energy without entropy=  -0.180044809656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0823
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.0277: real time      1.0352
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.4658: real time      1.4769

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1198692E-02  (-0.1278239E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0293023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.180044929525E+04  energy without entropy=  -0.180044929525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.2377: real time      1.2477
    ORTHCH:  cpu time      0.0772: real time      0.0777
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6725: real time      1.6855

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3265106E-03  (-0.3320504E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0290276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6923
  0.6923  0.6923

  free energy =  -0.180044962176E+04  energy without entropy=  -0.180044962176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2322: real time      0.2339
  RMM-DIIS:  cpu time      0.7852: real time      0.7909
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1456: real time      1.1538

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1680967E-04  (-0.3417243E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0290276 magnetization 

  free energy =  -0.180044963857E+04  energy without entropy=  -0.180044963857E+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      0.5834: real time      0.5868
    FORCOR:  cpu time      0.1004: real time      0.1008
    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      0.0254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.44963857 eV

  energy  without entropy=    -1800.44963857  energy(sigma->0) =    -1800.44963857
 
 d Force = 0.1674172E+00[ 0.124E+00, 0.210E+00]  d Energy = 0.1675496E+00-0.132E-03
 d Force = 0.4901875E+00[ 0.253E+00, 0.728E+00]  d Ewald  = 0.4902657E+00-0.783E-04


--------------------------------------------------------------------------------------------------------


    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     4.706672    0.925571
  FORCE total and by dimension   16.031353    3.806791
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.449639  see above
  kinetic energy EKIN   =        10.274365
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.175274 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1871: real time      0.2204
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135912.17 KBytes
  max/ min on nodes  :       6978.79       4348.63

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.6904: real time      8.8141


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7699: real time      2.7901
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8937: real time      2.9148

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1634528E+00  (-0.1475966E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0218866 magnetization 

  free energy =  -0.180061307459E+04  energy without entropy=  -0.180061307459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2360: real time      0.2377
  RMM-DIIS:  cpu time      1.0226: real time      1.0301
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4417: real time      1.4520

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1136403E-02  (-0.1220654E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0242816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6364
  0.6364

  free energy =  -0.180061421099E+04  energy without entropy=  -0.180061421099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      1.2377: real time      1.2476
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6498: real time      1.6626

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.2967764E-03  (-0.3029577E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0255050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7058
  0.7058  0.7058

  free energy =  -0.180061450777E+04  energy without entropy=  -0.180061450777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      0.8396: real time      0.8457
    ORTHCH:  cpu time      0.0656: real time      0.0660
       DOS:  cpu time      0.0239: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time      1.2304: real time      1.2391

 eigenvalue-minimisations  :  1083
 total energy-change (2. order) :-0.1149933E-04  (-0.3278535E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0255050 magnetization 

  free energy =  -0.180061451927E+04  energy without entropy=  -0.180061451927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0729: real time      0.0733
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.5903: real time      0.5936
    FORCOR:  cpu time      0.1019: real time      0.1023
    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  =     -1800.61451927 eV

  energy  without entropy=    -1800.61451927  energy(sigma->0) =    -1800.61451927
 
 d Force = 0.1647554E+00[ 0.121E+00, 0.208E+00]  d Energy = 0.1648807E+00-0.125E-03
 d Force = 0.7142407E+00[ 0.467E+00, 0.962E+00]  d Ewald  = 0.7142755E+00-0.348E-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     4.712440    0.923431
  FORCE total and by dimension   15.994292    3.742358
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.614519  see above
  kinetic energy EKIN   =        10.438985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.175534 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1922: real time      0.2026
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135901.16 KBytes
  max/ min on nodes  :       6980.62       4345.59

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5939: real time      8.6685


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7892: real time      2.8095
       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      2.9143: real time      2.9355

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1587204E+00  (-0.1672047E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0207341 magnetization 

  free energy =  -0.180077322815E+04  energy without entropy=  -0.180077322815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0611
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0225: real time      1.0299
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4474

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1196166E-02  (-0.1297625E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0201512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.6586

  free energy =  -0.180077442431E+04  energy without entropy=  -0.180077442431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      1.2026: real time      1.2115
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0772: real time      0.0776
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6431: real time      1.6548

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.2919216E-03  (-0.2973132E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0196446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7260
  0.7260  0.7260

  free energy =  -0.180077471623E+04  energy without entropy=  -0.180077471623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0814
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2432: real time      0.2447
  RMM-DIIS:  cpu time      0.7933: real time      0.7998
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1857: real time      1.1947

 eigenvalue-minimisations  :  1113
 total energy-change (2. order) :-0.1367321E-04  (-0.3570798E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0196446 magnetization 

  free energy =  -0.180077472991E+04  energy without entropy=  -0.180077472991E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5899: real time      0.5936
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1800.77472991 eV

  energy  without entropy=    -1800.77472991  energy(sigma->0) =    -1800.77472991
 
 d Force = 0.1600920E+00[ 0.116E+00, 0.204E+00]  d Energy = 0.1602106E+00-0.119E-03
 d Force = 0.9082385E+00[ 0.652E+00, 0.116E+01]  d Ewald  = 0.9082337E+00 0.480E-05


--------------------------------------------------------------------------------------------------------


    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     4.681706    0.923466
  FORCE total and by dimension   15.994893    3.664994
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.774730  see above
  kinetic energy EKIN   =        10.599012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.175718 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1933: real time      0.2047
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135901.04 KBytes
  max/ min on nodes  :       6980.30       4345.18

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.5322: real time      8.6076


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.8536: real time      2.8744
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9763: real time      2.9980

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1529611E+00  (-0.1539557E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0129317 magnetization 

  free energy =  -0.180092767731E+04  energy without entropy=  -0.180092767731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0842
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0501: real time      1.0574
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4856: real time      1.4967

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1285745E-02  (-0.1386289E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0153845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6627
  0.6627

  free energy =  -0.180092896306E+04  energy without entropy=  -0.180092896306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.2119: real time      1.2209
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0728: real time      0.0745
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.6486: real time      1.6617

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3507981E-03  (-0.3559571E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0166160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7148
  0.7148  0.7148

  free energy =  -0.180092931385E+04  energy without entropy=  -0.180092931385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0843
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2427: real time      0.2443
  RMM-DIIS:  cpu time      0.7850: real time      0.7908
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1807: real time      1.1889

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.1569378E-04  (-0.3826546E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0166160 magnetization 

  free energy =  -0.180092932955E+04  energy without entropy=  -0.180092932955E+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      0.5859: real time      0.5891
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92932955 eV

  energy  without entropy=    -1800.92932955  energy(sigma->0) =    -1800.92932955
 
 d Force = 0.1544734E+00[ 0.110E+00, 0.199E+00]  d Energy = 0.1545996E+00-0.126E-03
 d Force = 0.1074560E+01[ 0.811E+00, 0.134E+01]  d Ewald  = 0.1074509E+01 0.506E-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     4.603929    0.924934
  FORCE total and by dimension   16.020326    3.568121
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.929330  see above
  kinetic energy EKIN   =        10.753472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.175858 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   259.782
 mean temperature <T/S>/<1/S>  :   259.782

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.1953: real time      0.2354
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135904.77 KBytes
  max/ min on nodes  :       6980.52       4343.35

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.6386: real time      8.7427


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8560: real time      2.9079
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9790: real time      3.0318

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1469007E+00  (-0.2127512E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0124803 magnetization 

  free energy =  -0.180107621458E+04  energy without entropy=  -0.180107621458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0646
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      1.0183: real time      1.0255
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1531640E-02  (-0.1639486E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0120614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6511
  0.6511

  free energy =  -0.180107774623E+04  energy without entropy=  -0.180107774623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.2216: real time      1.2307
    ORTHCH:  cpu time      0.0612: real time      0.0615
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0511: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6364: real time      1.6484

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4066656E-03  (-0.4105916E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0114680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  0.7133  0.7133

  free energy =  -0.180107815289E+04  energy without entropy=  -0.180107815289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2337: real time      0.2351
  RMM-DIIS:  cpu time      0.8312: real time      0.8370
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1923: real time      1.2004

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.1872021E-04  (-0.4381257E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0114680 magnetization 

  free energy =  -0.180107817161E+04  energy without entropy=  -0.180107817161E+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      0.5820: real time      0.5853
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1801.07817161 eV

  energy  without entropy=    -1801.07817161  energy(sigma->0) =    -1801.07817161
 
 d Force = 0.1486311E+00[ 0.105E+00, 0.193E+00]  d Energy = 0.1488421E+00-0.211E-03
 d Force = 0.1214691E+01[ 0.945E+00, 0.148E+01]  d Ewald  = 0.1214603E+01 0.880E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: 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     4.474523    0.927426
  FORCE total and by dimension   16.063492    3.452956
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.078172  see above
  kinetic energy EKIN   =        10.902128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.176044 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.013
    WAVPRE:  cpu time      0.1876: real time      0.2170
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135915.30 KBytes
  max/ min on nodes  :       6983.20       4341.84

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.5805: real time      8.7129


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.2198: real time      3.2481
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0669: real time      0.0674
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.3624: real time      3.3918

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1415340E+00  (-0.2239382E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0057127 magnetization 

  free energy =  -0.180121968684E+04  energy without entropy=  -0.180121968684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0654
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2805: real time      0.2831
  RMM-DIIS:  cpu time      1.1781: real time      1.1873
    ORTHCH:  cpu time      0.0624: real time      0.0629
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0637: real time      0.0641
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6653: real time      1.6791

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1538129E-02  (-0.1637258E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0079316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629

  free energy =  -0.180122122497E+04  energy without entropy=  -0.180122122497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0635
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2607: real time      0.2626
  RMM-DIIS:  cpu time      1.3529: real time      1.3643
    ORTHCH:  cpu time      0.0663: real time      0.0671
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0667: real time      0.0672
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8244: real time      1.8395

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3658152E-03  (-0.3663009E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0090502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7297
  0.7297  0.7297

  free energy =  -0.180122159079E+04  energy without entropy=  -0.180122159079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0649
    SETDIJ:  cpu time      0.0145: real time      0.0146
    EDDIAG:  cpu time      0.2775: real time      0.2802
  RMM-DIIS:  cpu time      0.9605: real time      0.9699
    ORTHCH:  cpu time      0.0679: real time      0.0684
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3853: real time      1.3985

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2188047E-04  (-0.4464290E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0090502 magnetization 

  free energy =  -0.180122161267E+04  energy without entropy=  -0.180122161267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0663: real time      0.0668
    FORLOC:  cpu time      0.0476: real time      0.0480
    FORNL :  cpu time      0.7134: real time      0.7186
    FORCOR:  cpu time      0.1192: real time      0.1201
    FORHAR:  cpu time      0.0609: 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  =     -1801.22161267 eV

  energy  without entropy=    -1801.22161267  energy(sigma->0) =    -1801.22161267
 
 d Force = 0.1432608E+00[ 0.994E-01, 0.187E+00]  d Energy = 0.1434411E+00-0.180E-03
 d Force = 0.1329848E+01[ 0.106E+01, 0.160E+01]  d Ewald  = 0.1329724E+01 0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0865


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.285883    0.930153
  FORCE total and by dimension   16.110725    3.311010
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.221613  see above
  kinetic energy EKIN   =        11.045426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.176187 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.014
    WAVPRE:  cpu time      0.2238: real time      0.2319
    FEWALD:  cpu time      0.0088: real time      0.0089

 real space projection operators:
  total allocation   :     135913.04 KBytes
  max/ min on nodes  :       6982.14       4341.63

    ORTHCH:  cpu time      0.2920: real time      0.2941
     LOOP+:  cpu time      9.8821: real time      9.9764


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0730
    SETDIJ:  cpu time      0.0155: real time      0.0156
     EDDAV:  cpu time      3.2575: real time      3.2903
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0665: real time      0.0673
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.4143: real time      3.4489

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1365386E+00  (-0.1857045E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0060145 magnetization 

  free energy =  -0.180135812935E+04  energy without entropy=  -0.180135812935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0864: real time      0.0870
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.3349: real time      0.3376
  RMM-DIIS:  cpu time      1.1918: real time      1.2022
    ORTHCH:  cpu time      0.0653: real time      0.0657
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7596: real time      1.7743

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1609182E-02  (-0.1709305E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0054402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356

  free energy =  -0.180135973854E+04  energy without entropy=  -0.180135973854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0649: real time      0.0655
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2719: real time      0.2740
  RMM-DIIS:  cpu time      1.3482: real time      1.3580
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0600: real time      0.0604
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8215: real time      1.8347

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4099134E-03  (-0.4129105E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0048541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7005
  0.7005  0.7005

  free energy =  -0.180136014845E+04  energy without entropy=  -0.180136014845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0630
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2544: real time      0.2561
  RMM-DIIS:  cpu time      0.8732: real time      0.8794
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2630: real time      1.2720

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2191626E-04  (-0.4562564E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0048541 magnetization 

  free energy =  -0.180136017037E+04  energy without entropy=  -0.180136017037E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0408: real time      0.0409
    FORNL :  cpu time      0.6751: real time      0.6847
    FORCOR:  cpu time      0.1040: real time      0.1044
    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  =     -1801.36017037 eV

  energy  without entropy=    -1801.36017037  energy(sigma->0) =    -1801.36017037
 
 d Force = 0.1383873E+00[ 0.945E-01, 0.182E+00]  d Energy = 0.1385577E+00-0.170E-03
 d Force = 0.1419978E+01[ 0.114E+01, 0.170E+01]  d Ewald  = 0.1419836E+01 0.142E-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     4.036498    0.932841
  FORCE total and by dimension   16.157288    3.248731
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.360170  see above
  kinetic energy EKIN   =        11.183851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.176319 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.014
    WAVPRE:  cpu time      0.1912: real time      0.2310
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135916.43 KBytes
  max/ min on nodes  :       6983.16       4341.79

    ORTHCH:  cpu time      0.2312: real time      0.2326
     LOOP+:  cpu time      9.7142: real time      9.8561


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      4.1377: real time      4.1632
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.2616: real time      4.2879

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1316222E+00  (-0.2753516E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0001933 magnetization 

  free energy =  -0.180149177065E+04  energy without entropy=  -0.180149177065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0813
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2258: real time      0.2274
  RMM-DIIS:  cpu time      1.0141: real time      1.0241
    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      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4414: real time      1.4541

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1773768E-02  (-0.1872983E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0019910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  0.6353

  free energy =  -0.180149354442E+04  energy without entropy=  -0.180149354442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2274: real time      0.2291
  RMM-DIIS:  cpu time      1.1965: real time      1.2056
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6046: real time      1.6164

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3899575E-03  (-0.3897112E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0029944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7364
  0.7364  0.7364

  free energy =  -0.180149393438E+04  energy without entropy=  -0.180149393438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      0.8553: real time      0.8616
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2151: real time      1.2241

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2804253E-04  (-0.5148721E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0029944 magnetization 

  free energy =  -0.180149396242E+04  energy without entropy=  -0.180149396242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.5875: real time      0.5909
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1801.49396242 eV

  energy  without entropy=    -1801.49396242  energy(sigma->0) =    -1801.49396242
 
 d Force = 0.1335987E+00[ 0.895E-01, 0.178E+00]  d Energy = 0.1337921E+00-0.193E-03
 d Force = 0.1484723E+01[ 0.120E+01, 0.177E+01]  d Ewald  = 0.1484561E+01 0.162E-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     3.797895    0.934623
  FORCE total and by dimension   16.188149    3.186838
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.493962  see above
  kinetic energy EKIN   =        11.317466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.176497 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.1939: real time      0.2011
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135922.89 KBytes
  max/ min on nodes  :       6984.01       4341.69

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      9.8754: real time      9.9532


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9656: real time      2.9862
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0905: real time      3.1120

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1260067E+00  (-0.2260405E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0000770 magnetization 

  free energy =  -0.180161994105E+04  energy without entropy=  -0.180161994105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0730
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.0150: real time      1.0225
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.4371: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1961728E-02  (-0.2056779E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0000313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5810
  0.5810

  free energy =  -0.180162190278E+04  energy without entropy=  -0.180162190278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.2165: real time      1.2257
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6280: real time      1.6400

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4942268E-03  (-0.4986466E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9997262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  0.6960  0.6960

  free energy =  -0.180162239701E+04  energy without entropy=  -0.180162239701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2279: real time      0.2297
  RMM-DIIS:  cpu time      0.8645: real time      0.8706
    ORTHCH:  cpu time      0.0556: real time      0.0561
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2208: real time      1.2296

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2728236E-04  (-0.5428968E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9997262 magnetization 

  free energy =  -0.180162242429E+04  energy without entropy=  -0.180162242429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5794: real time      0.5830
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1801.62242429 eV

  energy  without entropy=    -1801.62242429  energy(sigma->0) =    -1801.62242429
 
 d Force = 0.1281879E+00[ 0.836E-01, 0.173E+00]  d Energy = 0.1284619E+00-0.274E-03
 d Force = 0.1522645E+01[ 0.124E+01, 0.181E+01]  d Ewald  = 0.1522480E+01 0.166E-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     3.693725    0.935661
  FORCE total and by dimension   16.206125    3.066373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.622424  see above
  kinetic energy EKIN   =        11.445642
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.176782 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.1958: real time      0.2027
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135923.80 KBytes
  max/ min on nodes  :       6987.26       4341.98

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.7230: real time      8.8327


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9502: real time      2.9707
       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      3.0753: real time      3.0966

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1190119E+00  (-0.2484483E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9953462 magnetization 

  free energy =  -0.180174140892E+04  energy without entropy=  -0.180174140892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0105: real time      0.0106
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.1066: real time      1.1161
    ORTHCH:  cpu time      0.0646: real time      0.0649
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0668: real time      0.0672
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5429: real time      1.5552

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2148411E-02  (-0.2230635E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9973429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5497
  0.5497

  free energy =  -0.180174355733E+04  energy without entropy=  -0.180174355733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0647
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2730: real time      0.2749
  RMM-DIIS:  cpu time      1.3558: real time      1.3659
    ORTHCH:  cpu time      0.0611: real time      0.0614
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8297: real time      1.8433

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5468254E-03  (-0.5482291E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9986221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6910
  0.6910  0.6910

  free energy =  -0.180174410416E+04  energy without entropy=  -0.180174410416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2542: real time      0.2558
  RMM-DIIS:  cpu time      0.9193: real time      0.9262
    ORTHCH:  cpu time      0.0910: real time      0.0915
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3397: real time      1.3494

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2993452E-04  (-0.5639363E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9986221 magnetization 

  free energy =  -0.180174413409E+04  energy without entropy=  -0.180174413409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0540: real time      0.0543
    FORLOC:  cpu time      0.0407: real time      0.0408
    FORNL :  cpu time      0.6129: real time      0.6167
    FORCOR:  cpu time      0.1043: real time      0.1048
    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  =     -1801.74413409 eV

  energy  without entropy=    -1801.74413409  energy(sigma->0) =    -1801.74413409
 
 d Force = 0.1213507E+00[ 0.760E-01, 0.167E+00]  d Energy = 0.1217098E+00-0.359E-03
 d Force = 0.1532861E+01[ 0.124E+01, 0.182E+01]  d Ewald  = 0.1532704E+01 0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: 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     3.539536    0.935573
  FORCE total and by dimension   16.204594    2.870279
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.744134  see above
  kinetic energy EKIN   =        11.566944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.177191 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.1961: real time      0.2081
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135931.89 KBytes
  max/ min on nodes  :       6985.93       4341.48

    ORTHCH:  cpu time      0.2344: real time      0.2357
     LOOP+:  cpu time      9.2077: real time      9.2888


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9524: real time      2.9749
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0792: real time      3.1027

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1099212E+00  (-0.3417068E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9961111 magnetization 

  free energy =  -0.180185402536E+04  energy without entropy=  -0.180185402536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.0239: real time      1.0312
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4372: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2236870E-02  (-0.2311492E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9963793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5552
  0.5552

  free energy =  -0.180185626223E+04  energy without entropy=  -0.180185626223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2638: real time      0.2663
  RMM-DIIS:  cpu time      1.1991: real time      1.2077
    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      1.6437: real time      1.6559

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4702003E-03  (-0.4726457E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9963088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6913
  0.6913  0.6913

  free energy =  -0.180185673243E+04  energy without entropy=  -0.180185673243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8568: real time      0.8631
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2160: real time      1.2247

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.3555939E-04  (-0.5932716E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9963088 magnetization 

  free energy =  -0.180185676799E+04  energy without entropy=  -0.180185676799E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5833: real time      0.5871
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0500: 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  =     -1801.85676799 eV

  energy  without entropy=    -1801.85676799  energy(sigma->0) =    -1801.85676799
 
 d Force = 0.1122065E+00[ 0.657E-01, 0.159E+00]  d Energy = 0.1126339E+00-0.427E-03
 d Force = 0.1514318E+01[ 0.122E+01, 0.181E+01]  d Ewald  = 0.1514183E+01 0.135E-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     3.353061    0.934782
  FORCE total and by dimension   16.190893    2.612951
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.856768  see above
  kinetic energy EKIN   =        11.679072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.177696 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1960: real time      0.2036
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135920.04 KBytes
  max/ min on nodes  :       6988.17       4341.02

    ORTHCH:  cpu time      0.2235: real time      0.2252
     LOOP+:  cpu time      8.7243: real time      8.8151


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7955: real time      2.8160
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9191: real time      2.9404

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.9723363E-01  (-0.2529534E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9934796 magnetization 

  free energy =  -0.180195396606E+04  energy without entropy=  -0.180195396606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2276: real time      0.2294
  RMM-DIIS:  cpu time      1.0269: real time      1.0351
    ORTHCH:  cpu time      0.0558: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4358: real time      1.4473

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2373442E-02  (-0.2429805E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9949051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5412
  0.5412

  free energy =  -0.180195633950E+04  energy without entropy=  -0.180195633950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      1.2868: real time      1.2982
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6965: real time      1.7105

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5033604E-03  (-0.5095911E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9956847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6346
  0.6346  0.6346

  free energy =  -0.180195684286E+04  energy without entropy=  -0.180195684286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2420: real time      0.2439
  RMM-DIIS:  cpu time      0.8836: real time      0.8905
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2531: real time      1.2631

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.3890901E-04  (-0.5920799E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9956847 magnetization 

  free energy =  -0.180195688177E+04  energy without entropy=  -0.180195688177E+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      0.5865: real time      0.5902
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1801.95688177 eV

  energy  without entropy=    -1801.95688177  energy(sigma->0) =    -1801.95688177
 
 d Force = 0.9963609E-01[ 0.514E-01, 0.148E+00]  d Energy = 0.1001138E+00-0.478E-03
 d Force = 0.1467378E+01[ 0.117E+01, 0.176E+01]  d Ewald  = 0.1467281E+01 0.969E-04


--------------------------------------------------------------------------------------------------------


    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     3.149333    0.933954
  FORCE total and by dimension   16.176554    2.743673
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.956882  see above
  kinetic energy EKIN   =        11.778610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.178271 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.1872: real time      0.2211
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135919.80 KBytes
  max/ min on nodes  :       6987.75       4340.95

    ORTHCH:  cpu time      0.2593: real time      0.2615
     LOOP+:  cpu time      8.6858: real time      8.7867


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0672
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time      3.2800: real time      3.3087
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.4243: real time      3.4543

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8024530E-01  (-0.2722673E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9943230 magnetization 

  free energy =  -0.180203708816E+04  energy without entropy=  -0.180203708816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2520: real time      0.2541
  RMM-DIIS:  cpu time      1.0835: real time      1.0917
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5264: real time      1.5380

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2547076E-02  (-0.2607163E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9945058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5254
  0.5254

  free energy =  -0.180203963524E+04  energy without entropy=  -0.180203963524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2383: real time      0.2401
  RMM-DIIS:  cpu time      1.2353: real time      1.2452
    ORTHCH:  cpu time      0.0576: real time      0.0579
       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      1.6584: real time      1.6714

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5152501E-03  (-0.5222307E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9945645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369  0.6369

  free energy =  -0.180204015049E+04  energy without entropy=  -0.180204015049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      0.8895: real time      0.8959
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2508: real time      1.2596

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4241086E-04  (-0.6159324E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9945645 magnetization 

  free energy =  -0.180204019290E+04  energy without entropy=  -0.180204019290E+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      0.6238: real time      0.6274
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0477: real time      0.0521
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1802.04019290 eV

  energy  without entropy=    -1802.04019290  energy(sigma->0) =    -1802.04019290
 
 d Force = 0.8272535E-01[ 0.326E-01, 0.133E+00]  d Energy = 0.8331113E-01-0.586E-03
 d Force = 0.1393563E+01[ 0.110E+01, 0.169E+01]  d Ewald  = 0.1393529E+01 0.336E-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     3.276204    0.933954
  FORCE total and by dimension   16.176562    3.186122
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.040193  see above
  kinetic energy EKIN   =        11.861243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.178950 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1888: real time      0.2235
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135915.98 KBytes
  max/ min on nodes  :       6989.13       4339.25

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      9.2414: real time      9.3536


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7932: real time      2.8127
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9181: real time      2.9385

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.5824979E-01  (-0.3718925E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9926828 magnetization 

  free energy =  -0.180209840028E+04  energy without entropy=  -0.180209840028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0808
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0633: real time      1.0720
    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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4969: real time      1.5083

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2761837E-02  (-0.2825556E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9940027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5349
  0.5349

  free energy =  -0.180210116211E+04  energy without entropy=  -0.180210116211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0110
    EDDIAG:  cpu time      0.2312: real time      0.2350
  RMM-DIIS:  cpu time      1.1996: real time      1.2079
    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      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6117: real time      1.6254

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4940727E-03  (-0.5035385E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9948440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  0.6605  0.6605

  free energy =  -0.180210165619E+04  energy without entropy=  -0.180210165619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.8943: real time      0.9006
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2513: real time      1.2608

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.4769655E-04  (-0.6891179E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9948440 magnetization 

  free energy =  -0.180210170388E+04  energy without entropy=  -0.180210170388E+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      0.6433: real time      0.6479
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0786: real time      0.0793
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1802.10170388 eV

  energy  without entropy=    -1802.10170388  energy(sigma->0) =    -1802.10170388
 
 d Force = 0.6084641E-01[ 0.843E-02, 0.113E+00]  d Energy = 0.6151099E-01-0.665E-03
 d Force = 0.1296624E+01[ 0.100E+01, 0.159E+01]  d Ewald  = 0.1296670E+01-0.460E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: 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     3.811537    0.935999
  FORCE total and by dimension   16.211980    3.720374
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.101704  see above
  kinetic energy EKIN   =        11.922031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.179673 eV

  maximum distance moved by ions :      0.28E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.780
 mean temperature <T/S>/<1/S>  :   296.780

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1977: real time      0.2138
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135915.91 KBytes
  max/ min on nodes  :       6989.43       4340.09

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.7206: real time      8.8036


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.6454: real time      2.6652
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.7697: real time      2.7903

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.3117735E-01  (-0.3347234E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9945697 magnetization 

  free energy =  -0.180213283354E+04  energy without entropy=  -0.180213283354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0840
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0215: real time      1.0287
    ORTHCH:  cpu time      0.0556: real time      0.0559
       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      1.4578: real time      1.4676

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2872903E-02  (-0.2920022E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9948964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5287
  0.5287

  free energy =  -0.180213570644E+04  energy without entropy=  -0.180213570644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.1979: real time      1.2061
    ORTHCH:  cpu time      0.0566: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6085: real time      1.6194

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4734013E-03  (-0.4897153E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9950130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6205
  0.6205  0.6205

  free energy =  -0.180213617984E+04  energy without entropy=  -0.180213617984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.9080: real time      0.9154
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2687: real time      1.2784

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.5265689E-04  (-0.6937300E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9950130 magnetization 

  free energy =  -0.180213623250E+04  energy without entropy=  -0.180213623250E+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      0.5823: real time      0.5856
    FORCOR:  cpu time      0.1013: real time      0.1018
    FORHAR:  cpu time      0.0506: 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  =     -1802.13623250 eV

  energy  without entropy=    -1802.13623250  energy(sigma->0) =    -1802.13623250
 
 d Force = 0.3387991E-01[-0.208E-01, 0.886E-01]  d Energy = 0.3452862E-01-0.649E-03
 d Force = 0.1182416E+01[ 0.889E+00, 0.148E+01]  d Ewald  = 0.1182553E+01-0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0744: 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     4.449353    0.941751
  FORCE total and by dimension   16.311607    4.356103
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.136232  see above
  kinetic energy EKIN   =        11.955932
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.180300 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1877: real time      0.2153
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135921.02 KBytes
  max/ min on nodes  :       6991.00       4338.88

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.4418: real time      8.5370


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0973: real time      0.0980
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.6959: real time      2.7142
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8579: real time      2.8772

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.7176718E-03  (-0.2785723E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9952296 magnetization 

  free energy =  -0.180213546217E+04  energy without entropy=  -0.180213546217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0236: real time      1.0308
    ORTHCH:  cpu time      0.0568: real time      0.0570
       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      1.4361: real time      1.4459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3146323E-02  (-0.3189957E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9959906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5079
  0.5079

  free energy =  -0.180213860849E+04  energy without entropy=  -0.180213860849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2336
  RMM-DIIS:  cpu time      1.1991: real time      1.2077
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      1.6102: real time      1.6235

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5958977E-03  (-0.6149572E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9964763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5910
  0.5910  0.5910

  free energy =  -0.180213920439E+04  energy without entropy=  -0.180213920439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8878: real time      0.8945
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2477: real time      1.2578

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.5542214E-04  (-0.7240522E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9964763 magnetization 

  free energy =  -0.180213925981E+04  energy without entropy=  -0.180213925981E+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      0.6323: real time      0.6357
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0683: real time      0.0685
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1802.13925981 eV

  energy  without entropy=    -1802.13925981  energy(sigma->0) =    -1802.13925981
 
 d Force = 0.2359121E-02[-0.548E-01, 0.595E-01]  d Energy = 0.3027314E-02-0.668E-03
 d Force = 0.1059352E+01[ 0.769E+00, 0.135E+01]  d Ewald  = 0.1059582E+01-0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0746: 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     5.198535    0.952914
  FORCE total and by dimension   16.504957    5.103451
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.139260  see above
  kinetic energy EKIN   =        11.958446
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.180814 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1925: real time      0.2016
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135925.41 KBytes
  max/ min on nodes  :       6993.18       4341.12

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5637: real time      8.6359


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.6197: real time      2.6397
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7443: real time      2.7654

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.3521157E-01  (-0.3772945E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9981042 magnetization 

  free energy =  -0.180210399283E+04  energy without entropy=  -0.180210399283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2685: real time      0.2704
  RMM-DIIS:  cpu time      1.0116: real time      1.0193
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4592: real time      1.4698

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3286787E-02  (-0.3348006E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9981276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4799
  0.4799

  free energy =  -0.180210727961E+04  energy without entropy=  -0.180210727961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2708: real time      1.2812
    ORTHCH:  cpu time      0.0653: real time      0.0658
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0658: real time      0.0662
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7051: real time      1.7189

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.5532274E-03  (-0.5716781E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9980872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5962
  0.5962  0.5962

  free energy =  -0.180210783284E+04  energy without entropy=  -0.180210783284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0950: real time      0.0967
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2729: real time      0.2750
  RMM-DIIS:  cpu time      1.0273: real time      1.0349
    ORTHCH:  cpu time      0.0625: real time      0.0628
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4722: real time      1.4841

 eigenvalue-minimisations  :  1301
 total energy-change (2. order) :-0.5750792E-04  (-0.7757366E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9980872 magnetization 

  free energy =  -0.180210789035E+04  energy without entropy=  -0.180210789035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0612: real time      0.0616
    FORLOC:  cpu time      0.0441: real time      0.0442
    FORNL :  cpu time      0.7147: real time      0.7197
    FORCOR:  cpu time      0.1097: real time      0.1102
    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  =     -1802.10789035 eV

  energy  without entropy=    -1802.10789035  energy(sigma->0) =    -1802.10789035
 
 d Force =-0.3209069E-01[-0.910E-01, 0.268E-01]  d Energy =-0.3136947E-01-0.721E-03
 d Force = 0.9381809E+00[ 0.652E+00, 0.122E+01]  d Ewald  = 0.9385036E+00-0.323E-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     6.051438    0.971173
  FORCE total and by dimension   16.821217    5.954171
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.107890  see above
  kinetic energy EKIN   =        11.926707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181183 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2033: real time      0.2107
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135919.38 KBytes
  max/ min on nodes  :       6993.56       4341.42

    ORTHCH:  cpu time      0.2412: real time      0.2428
     LOOP+:  cpu time      8.9231: real time      9.0093


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.6282: real time      2.6473
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7557: real time      2.7758

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) : 0.6962777E-01  (-0.3817970E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0000143 magnetization 

  free energy =  -0.180203820507E+04  energy without entropy=  -0.180203820507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0735
    SETDIJ:  cpu time      0.0207: real time      0.0208
    EDDIAG:  cpu time      0.2464: real time      0.2481
  RMM-DIIS:  cpu time      1.0284: real time      1.0355
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4768: real time      1.4896

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3304532E-02  (-0.3343073E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0004350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4459
  0.4459

  free energy =  -0.180204150960E+04  energy without entropy=  -0.180204150960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2342: real time      0.2361
  RMM-DIIS:  cpu time      1.2097: real time      1.2184
    ORTHCH:  cpu time      0.0583: real time      0.0587
       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      1.6281: real time      1.6398

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.5526625E-03  (-0.5762240E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0007156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5667
  0.5667  0.5667

  free energy =  -0.180204206227E+04  energy without entropy=  -0.180204206227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0634
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      0.9177: real time      0.9241
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2803: real time      1.2921

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.6388005E-04  (-0.8168453E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0007156 magnetization 

  free energy =  -0.180204212615E+04  energy without entropy=  -0.180204212615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5863: real time      0.5896
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1802.04212615 eV

  energy  without entropy=    -1802.04212615  energy(sigma->0) =    -1802.04212615
 
 d Force =-0.6647584E-01[-0.126E+00,-0.658E-02]  d Energy =-0.6576420E-01-0.712E-03
 d Force = 0.8319119E+00[ 0.552E+00, 0.111E+01]  d Ewald  = 0.8322891E+00-0.377E-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     6.987699    0.997527
  FORCE total and by dimension   17.277671    6.888634
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.042126  see above
  kinetic energy EKIN   =        11.860839
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181288 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1922: real time      0.2019
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135920.87 KBytes
  max/ min on nodes  :       6993.85       4339.68

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.4905: real time      8.5667


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.5457: real time      2.5647
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.6712: real time      2.6911

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.9990616E-01  (-0.4958251E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0037968 magnetization 

  free energy =  -0.180194215611E+04  energy without entropy=  -0.180194215611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0614
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2322: real time      0.2340
  RMM-DIIS:  cpu time      1.0593: real time      1.0669
    ORTHCH:  cpu time      0.1008: real time      0.1012
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5218: real time      1.5324

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3402770E-02  (-0.3464882E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0037741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4824
  0.4824

  free energy =  -0.180194555888E+04  energy without entropy=  -0.180194555888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2464: real time      0.2479
  RMM-DIIS:  cpu time      1.1897: real time      1.1987
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6177: real time      1.6294

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.5256611E-03  (-0.5501388E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0037525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7083
  0.7083  0.7083

  free energy =  -0.180194608454E+04  energy without entropy=  -0.180194608454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   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      0.2309
  RMM-DIIS:  cpu time      0.9304: real time      0.9373
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2877: real time      1.2969

 eigenvalue-minimisations  :  1333
 total energy-change (2. order) :-0.5635911E-04  (-0.8492595E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0037525 magnetization 

  free energy =  -0.180194614090E+04  energy without entropy=  -0.180194614090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5831: real time      0.5865
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1801.94614090 eV

  energy  without entropy=    -1801.94614090  energy(sigma->0) =    -1801.94614090
 
 d Force =-0.9655557E-01[-0.156E+00,-0.371E-01]  d Energy =-0.9598525E-01-0.570E-03
 d Force = 0.7543516E+00[ 0.483E+00, 0.103E+01]  d Ewald  = 0.7547437E+00-0.392E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: 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     7.972677    1.031715
  FORCE total and by dimension   17.869821    7.872251
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.946141  see above
  kinetic energy EKIN   =        11.765173
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.180968 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.012
    WAVPRE:  cpu time      0.1868: real time      0.2072
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135908.73 KBytes
  max/ min on nodes  :       6994.06       4339.09

    ORTHCH:  cpu time      0.2258: real time      0.2271
     LOOP+:  cpu time      8.4437: real time      8.5551


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.5400: real time      2.5584
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.6656: real time      2.6849

 eigenvalue-minimisations  :  2484
 total energy-change (2. order) : 0.1202645E+00  (-0.3374560E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0080539 magnetization 

  free energy =  -0.180182582005E+04  energy without entropy=  -0.180182582005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2673: real time      0.2688
  RMM-DIIS:  cpu time      1.0378: real time      1.0462
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.4868: real time      1.4980

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3030658E-02  (-0.3127050E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0076859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  0.6615

  free energy =  -0.180182885071E+04  energy without entropy=  -0.180182885070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2399: real time      0.2419
  RMM-DIIS:  cpu time      1.1855: real time      1.1967
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: 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      1.6054: real time      1.6197

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4905225E-03  (-0.5120588E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0075457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9404
  0.9404  0.9404

  free energy =  -0.180182934123E+04  energy without entropy=  -0.180182934123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.9248: real time      0.9316
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0261: real time      0.0262
    --------------------------------------------
      LOOP:  cpu time      1.3071: real time      1.3162

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) :-0.5285718E-04  (-0.7807649E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0075457 magnetization 

  free energy =  -0.180182939409E+04  energy without entropy=  -0.180182939408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6255: real time      0.6296
    FORCOR:  cpu time      0.1194: real time      0.1202
    FORHAR:  cpu time      0.0614: real time      0.0616
    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  =     -1801.82939409 eV

  energy  without entropy=    -1801.82939408  energy(sigma->0) =    -1801.82939409
 
 d Force =-0.1171266E+00[-0.175E+00,-0.596E-01]  d Energy =-0.1167468E+00-0.380E-03
 d Force = 0.7185369E+00[ 0.457E+00, 0.980E+00]  d Ewald  = 0.7189073E+00-0.370E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0878: 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     8.942108    1.071537
  FORCE total and by dimension   18.559559    8.841646
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.829394  see above
  kinetic energy EKIN   =        11.649194
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.180200 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.019
    WAVPRE:  cpu time      0.2227: real time      0.2315
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135908.48 KBytes
  max/ min on nodes  :       6995.90       4337.45

    ORTHCH:  cpu time      0.2704: real time      0.2722
     LOOP+:  cpu time      8.5758: real time      8.6503


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0634
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time      2.8725: real time      2.8951
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0704: real time      0.0712
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0224: real time      3.0465

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.1263453E+00  (-0.3164702E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0127817 magnetization 

  free energy =  -0.180170299596E+04  energy without entropy=  -0.180170299595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1178: real time      0.1185
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2598: real time      0.2615
  RMM-DIIS:  cpu time      1.0671: real time      1.0748
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0536: real time      0.0540
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5729: real time      1.5838

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2907708E-02  (-0.3064840E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0120259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8536
  0.8536

  free energy =  -0.180170590366E+04  energy without entropy=  -0.180170590365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2366: real time      0.2381
  RMM-DIIS:  cpu time      1.2147: real time      1.2236
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6354: real time      1.6471

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.5071361E-03  (-0.5252752E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0115126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9345
  0.9345  0.9345

  free energy =  -0.180170641080E+04  energy without entropy=  -0.180170641079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0606
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      0.9351: real time      0.9418
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2967: real time      1.3065

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.5646424E-04  (-0.7774436E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0115126 magnetization 

  free energy =  -0.180170646726E+04  energy without entropy=  -0.180170646725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5869: real time      0.5904
    FORCOR:  cpu time      0.1003: real time      0.1008
    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  =     -1801.70646726 eV

  energy  without entropy=    -1801.70646725  energy(sigma->0) =    -1801.70646726
 
 d Force =-0.1231477E+00[-0.177E+00,-0.691E-01]  d Energy =-0.1229268E+00-0.221E-03
 d Force = 0.7340216E+00[ 0.484E+00, 0.984E+00]  d Ewald  = 0.7343389E+00-0.317E-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     9.815777    1.112452
  FORCE total and by dimension   19.268237    9.717704
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.706467  see above
  kinetic energy EKIN   =        11.527341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.179126 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.024
    WAVPRE:  cpu time      0.1947: real time      0.2030
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135910.64 KBytes
  max/ min on nodes  :       6997.52       4337.06

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.8789: real time      8.9544


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.5416: real time      2.5597
       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      2.6670: real time      2.6861

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.1138243E+00  (-0.3634118E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0168997 magnetization 

  free energy =  -0.180159258649E+04  energy without entropy=  -0.180159258648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0846
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0270: real time      1.0341
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4650: real time      1.4749

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2535457E-02  (-0.2580889E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0159890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7095
  0.7095

  free energy =  -0.180159512195E+04  energy without entropy=  -0.180159512193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.1985: real time      1.2072
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6120: real time      1.6235

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.4056681E-03  (-0.4226258E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0154249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6995
  0.6995  0.6995

  free energy =  -0.180159552762E+04  energy without entropy=  -0.180159552760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2949: real time      0.2965
  RMM-DIIS:  cpu time      0.8722: real time      0.8785
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2956: real time      1.3044

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.5253874E-04  (-0.6341318E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0154249 magnetization 

  free energy =  -0.180159558016E+04  energy without entropy=  -0.180159558014E+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      0.6056: real time      0.6091
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0620: real time      0.0622
    MIXING:  cpu time      0.0095: real time      0.0095
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.59558016 eV

  energy  without entropy=    -1801.59558014  energy(sigma->0) =    -1801.59558015
 
 d Force =-0.1109897E+00[-0.161E+00,-0.613E-01]  d Energy =-0.1108871E+00-0.103E-03
 d Force = 0.8037564E+00[ 0.564E+00, 0.104E+01]  d Ewald  = 0.8040188E+00-0.262E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1130: real time      0.1137


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.505416    1.148354
  FORCE total and by dimension   19.890067   10.412910
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.595580  see above
  kinetic energy EKIN   =        11.417597
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.177983 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.023
    WAVPRE:  cpu time      0.2196: real time      0.2276
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135903.72 KBytes
  max/ min on nodes  :       6996.84       4337.98

    ORTHCH:  cpu time      0.2261: real time      0.2275
     LOOP+:  cpu time      8.4940: real time      8.5623


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.1432: real time      3.1651
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.2675: real time      3.2903

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) : 0.8301698E-01  (-0.3327358E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0199074 magnetization 

  free energy =  -0.180151251063E+04  energy without entropy=  -0.180151251061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0307: real time      1.0383
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4433: real time      1.4535

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2317283E-02  (-0.2360626E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0194612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4564
  0.4564

  free energy =  -0.180151482792E+04  energy without entropy=  -0.180151482790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.2031: real time      1.2119
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6159: real time      1.6271

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.4059268E-03  (-0.4171639E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0191321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7124
  0.7124  0.7124

  free energy =  -0.180151523384E+04  energy without entropy=  -0.180151523382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0815
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2268: real time      0.2286
  RMM-DIIS:  cpu time      0.9228: real time      0.9293
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2818: real time      1.3096

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.4224021E-04  (-0.6362321E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0191321 magnetization 

  free energy =  -0.180151527608E+04  energy without entropy=  -0.180151527606E+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      0.5930: real time      0.5970
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1801.51527608 eV

  energy  without entropy=    -1801.51527606  energy(sigma->0) =    -1801.51527607
 
 d Force =-0.8040601E-01[-0.126E+00,-0.348E-01]  d Energy =-0.8030407E-01-0.102E-03
 d Force = 0.9212261E+00[ 0.690E+00, 0.115E+01]  d Ewald  = 0.9214525E+00-0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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    10.919930    1.172557
  FORCE total and by dimension   20.309282   10.836598
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.515276  see above
  kinetic energy EKIN   =        11.338138
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.177138 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.016
    WAVPRE:  cpu time      0.1935: real time      0.2014
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135902.45 KBytes
  max/ min on nodes  :       6996.64       4338.47

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      8.9653: real time      9.0567


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.6331: real time      2.6526
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.7583: real time      2.7787

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.3767792E-01  (-0.2783034E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0237618 magnetization 

  free energy =  -0.180147755592E+04  energy without entropy=  -0.180147755590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2289: real time      0.2308
  RMM-DIIS:  cpu time      1.0169: real time      1.0247
    ORTHCH:  cpu time      0.0767: real time      0.0770
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0732: real time      0.0736
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4721: real time      1.4832

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2046679E-02  (-0.2177498E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0229918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5437
  0.5437

  free energy =  -0.180147960260E+04  energy without entropy=  -0.180147960258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      1.2930: real time      1.3034
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0595: real time      0.0598
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7158: real time      1.7293

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4434778E-03  (-0.4480478E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0223904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9775
  0.9775  0.9775

  free energy =  -0.180148004608E+04  energy without entropy=  -0.180148004606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0852
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2553: real time      0.2570
  RMM-DIIS:  cpu time      1.0410: real time      1.0484
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4525: real time      1.4634

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.3731886E-04  (-0.6598253E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0223904 magnetization 

  free energy =  -0.180148008340E+04  energy without entropy=  -0.180148008338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0568: real time      0.0572
    FORLOC:  cpu time      0.0407: real time      0.0409
    FORNL :  cpu time      0.6173: real time      0.6211
    FORCOR:  cpu time      0.1049: real time      0.1052
    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  =     -1801.48008340 eV

  energy  without entropy=    -1801.48008338  energy(sigma->0) =    -1801.48008339
 
 d Force =-0.3530390E-01[-0.780E-01, 0.743E-02]  d Energy =-0.3519269E-01-0.111E-03
 d Force = 0.1069993E+01[ 0.843E+00, 0.130E+01]  d Ewald  = 0.1070217E+01-0.224E-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    11.000787    1.180038
  FORCE total and by dimension   20.438849   10.929764
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.480083  see above
  kinetic energy EKIN   =        11.303261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.176822 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   301.955
 mean temperature <T/S>/<1/S>  :   301.955

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2025: real time      0.2190
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135897.92 KBytes
  max/ min on nodes  :       6997.98       4337.49

    ORTHCH:  cpu time      0.2325: real time      0.2338
     LOOP+:  cpu time      8.8138: real time      8.8960


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7738: real time      2.7968
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9015: real time      2.9254

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.1409266E-01  (-0.3131638E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0259612 magnetization 

  free energy =  -0.180149413874E+04  energy without entropy=  -0.180149413873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.0223: real time      1.0292
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4351: real time      1.4447

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2066258E-02  (-0.2224452E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0255975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7334
  0.7334

  free energy =  -0.180149620500E+04  energy without entropy=  -0.180149620499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.8613: real time      0.8647
  RMM-DIIS:  cpu time      1.2124: real time      1.2216
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2559: real time      2.2697

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4699342E-03  (-0.4726314E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0251723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8678
  0.8678  0.8678

  free energy =  -0.180149667493E+04  energy without entropy=  -0.180149667492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0650
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8804: real time      0.8873
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2391: real time      1.2529

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.3680957E-04  (-0.6482240E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0251723 magnetization 

  free energy =  -0.180149671174E+04  energy without entropy=  -0.180149671173E+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      0.5832: real time      0.5867
    FORCOR:  cpu time      0.1012: real time      0.1017
    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  =     -1801.49671174 eV

  energy  without entropy=    -1801.49671173  energy(sigma->0) =    -1801.49671174
 
 d Force = 0.1648451E-01[-0.259E-01, 0.588E-01]  d Energy = 0.1662835E-01-0.144E-03
 d Force = 0.1225469E+01[ 0.997E+00, 0.145E+01]  d Ewald  = 0.1225702E+01-0.233E-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    10.723515    1.168924
  FORCE total and by dimension   20.246351   10.667866
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.496712  see above
  kinetic energy EKIN   =        11.319567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.177145 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1911: real time      0.2030
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135900.62 KBytes
  max/ min on nodes  :       6998.62       4337.95

    ORTHCH:  cpu time      0.2243: real time      0.2259
     LOOP+:  cpu time      9.1744: real time      9.2585


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.1587: real time      3.1826
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0586: real time      0.0590
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.2896: real time      3.3145

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.6324269E-01  (-0.2946595E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0270985 magnetization 

  free energy =  -0.180155991762E+04  energy without entropy=  -0.180155991762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2526: real time      0.2542
  RMM-DIIS:  cpu time      1.0762: real time      1.0843
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5204: real time      1.5314

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1730086E-02  (-0.1761282E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0271554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  0.8034

  free energy =  -0.180156164771E+04  energy without entropy=  -0.180156164770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2401: real time      0.2418
  RMM-DIIS:  cpu time      1.2353: real time      1.2442
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6601: real time      1.6719

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3665581E-03  (-0.3636777E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0271353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8913
  0.8913  0.8913

  free energy =  -0.180156201427E+04  energy without entropy=  -0.180156201426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      0.8535: real time      0.8599
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2156: real time      1.2245

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.4708827E-04  (-0.5139109E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0271353 magnetization 

  free energy =  -0.180156206136E+04  energy without entropy=  -0.180156206135E+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      0.5911: real time      0.5944
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1801.56206136 eV

  energy  without entropy=    -1801.56206135  energy(sigma->0) =    -1801.56206135
 
 d Force = 0.6522093E-01[ 0.209E-01, 0.110E+00]  d Energy = 0.6534961E-01-0.129E-03
 d Force = 0.1360631E+01[ 0.113E+01, 0.160E+01]  d Ewald  = 0.1360869E+01-0.238E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: 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    10.108688    1.140796
  FORCE total and by dimension   19.759165   10.069913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.562061  see above
  kinetic energy EKIN   =        11.384060
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.178001 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.976
    WAVPRE:  cpu time      0.1968: real time      0.2037
    FEWALD:  cpu time      0.0105: real time      0.0105

 real space projection operators:
  total allocation   :     135903.07 KBytes
  max/ min on nodes  :       6997.91       4339.38

    ORTHCH:  cpu time      0.2272: real time      0.2286
     LOOP+:  cpu time      9.0527: real time      9.1260


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8024: real time      2.8227
       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      2.9280: real time      2.9493

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1005889E+00  (-0.2103043E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0287166 magnetization 

  free energy =  -0.180166260320E+04  energy without entropy=  -0.180166260319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.0256: real time      1.0328
    ORTHCH:  cpu time      0.0570: 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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4393: real time      1.4490

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1516774E-02  (-0.1631324E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0289115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8639
  0.8639

  free energy =  -0.180166411997E+04  energy without entropy=  -0.180166411997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0970: real time      0.0975
    SETDIJ:  cpu time      0.0146: real time      0.0146
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.2075: real time      1.2163
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6629: real time      1.6743

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3370982E-03  (-0.3347515E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0287762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8273
  0.8273  0.8273

  free energy =  -0.180166445707E+04  energy without entropy=  -0.180166445706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      0.8314: real time      0.8375
    ORTHCH:  cpu time      0.0573: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1944: real time      1.2032

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.2951910E-04  (-0.4253753E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0287762 magnetization 

  free energy =  -0.180166448659E+04  energy without entropy=  -0.180166448658E+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      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1801.66448659 eV

  energy  without entropy=    -1801.66448658  energy(sigma->0) =    -1801.66448659
 
 d Force = 0.1023888E+00[ 0.543E-01, 0.150E+00]  d Energy = 0.1024252E+00-0.364E-04
 d Force = 0.1451748E+01[ 0.121E+01, 0.170E+01]  d Ewald  = 0.1451940E+01-0.192E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: 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     9.222419    1.100806
  FORCE total and by dimension   19.066514    9.200197
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.664487  see above
  kinetic energy EKIN   =        11.485366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.179120 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.966
    WAVPRE:  cpu time      0.1894: real time      0.2128
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135908.03 KBytes
  max/ min on nodes  :       6998.23       4341.52

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.5711: real time      8.6635


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8748: real time      2.8950
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9996: real time      3.0207

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1209789E+00  (-0.1755335E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0294666 magnetization 

  free energy =  -0.180178543597E+04  energy without entropy=  -0.180178543597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0825
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2342: real time      0.2357
  RMM-DIIS:  cpu time      1.0228: real time      1.0298
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4611: real time      1.4708

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1479531E-02  (-0.1527596E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0298227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6397
  0.6397

  free energy =  -0.180178691550E+04  energy without entropy=  -0.180178691550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0613
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3009: real time      0.3028
  RMM-DIIS:  cpu time      1.1959: real time      1.2049
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6787: real time      1.6920

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3042522E-03  (-0.3060832E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0299750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772  0.6772

  free energy =  -0.180178721975E+04  energy without entropy=  -0.180178721975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8078: real time      0.8140
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1629: real time      1.1712

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.3228395E-04  (-0.4090825E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0299750 magnetization 

  free energy =  -0.180178725204E+04  energy without entropy=  -0.180178725204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5850: real time      0.5886
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0506: 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  =     -1801.78725204 eV

  energy  without entropy=    -1801.78725204  energy(sigma->0) =    -1801.78725204
 
 d Force = 0.1227332E+00[ 0.702E-01, 0.175E+00]  d Energy = 0.1227655E+00-0.322E-04
 d Force = 0.1483659E+01[ 0.123E+01, 0.174E+01]  d Ewald  = 0.1483771E+01-0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: 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     8.146069    1.055832
  FORCE total and by dimension   18.287544    8.137422
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.787252  see above
  kinetic energy EKIN   =        11.606912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.180340 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.962
    WAVPRE:  cpu time      0.1929: real time      0.2000
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135904.48 KBytes
  max/ min on nodes  :       6998.00       4339.22

    ORTHCH:  cpu time      0.2265: real time      0.2280
     LOOP+:  cpu time      8.6521: real time      8.7229


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.1208: real time      3.1461
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0604: real time      0.0608
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2549: real time      3.2811

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1232703E+00  (-0.1771630E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0300616 magnetization 

  free energy =  -0.180191049010E+04  energy without entropy=  -0.180191049010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0841
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2528: real time      0.2553
  RMM-DIIS:  cpu time      1.0772: real time      1.0850
    ORTHCH:  cpu time      0.0588: real time      0.0593
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5419: real time      1.5535

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1732764E-02  (-0.1786677E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0307453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5023
  0.5023

  free energy =  -0.180191222287E+04  energy without entropy=  -0.180191222286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2395: real time      0.2411
  RMM-DIIS:  cpu time      1.2601: real time      1.2695
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6866: real time      1.6986

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4262211E-03  (-0.4348367E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0310598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  0.6898  0.6898

  free energy =  -0.180191264909E+04  energy without entropy=  -0.180191264909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2371: real time      0.2387
  RMM-DIIS:  cpu time      0.8309: real time      0.8370
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1979: real time      1.2065

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2465469E-04  (-0.4843176E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0310598 magnetization 

  free energy =  -0.180191267374E+04  energy without entropy=  -0.180191267374E+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      0.5869: real time      0.5902
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1801.91267374 eV

  energy  without entropy=    -1801.91267374  energy(sigma->0) =    -1801.91267374
 
 d Force = 0.1254446E+00[ 0.692E-01, 0.182E+00]  d Energy = 0.1254217E+00 0.229E-04
 d Force = 0.1452698E+01[ 0.119E+01, 0.172E+01]  d Ewald  = 0.1452691E+01 0.706E-05


--------------------------------------------------------------------------------------------------------


    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     6.983514    1.012831
  FORCE total and by dimension   17.542751    6.982592
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.912674  see above
  kinetic energy EKIN   =        11.731277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181397 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.963
    WAVPRE:  cpu time      0.1895: real time      0.2375
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135906.03 KBytes
  max/ min on nodes  :       6998.86       4339.93

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      9.0263: real time      9.1429


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8246: real time      2.8443
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9507: real time      2.9712

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1112382E+00  (-0.2439082E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0307320 magnetization 

  free energy =  -0.180202388725E+04  energy without entropy=  -0.180202388725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      1.0846: real time      1.0919
    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      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4980: real time      1.5080

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1758062E-02  (-0.1850081E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0315738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5692
  0.5692

  free energy =  -0.180202564531E+04  energy without entropy=  -0.180202564531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0617
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.2096: real time      1.2191
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6249: real time      1.6379

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3959670E-03  (-0.4032007E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0318831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8992
  0.8992  0.8992

  free energy =  -0.180202604128E+04  energy without entropy=  -0.180202604128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      0.8485: real time      0.8544
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2080: real time      1.2163

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2589299E-04  (-0.5327555E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0318831 magnetization 

  free energy =  -0.180202606717E+04  energy without entropy=  -0.180202606717E+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      0.6123: real time      0.6157
    FORCOR:  cpu time      0.1001: real time      0.1004
    FORHAR:  cpu time      0.0772: real time      0.0774
    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  =     -1802.02606717 eV

  energy  without entropy=    -1802.02606717  energy(sigma->0) =    -1802.02606717
 
 d Force = 0.1134985E+00[ 0.550E-01, 0.172E+00]  d Energy = 0.1133934E+00 0.105E-03
 d Force = 0.1365222E+01[ 0.109E+01, 0.164E+01]  d Ewald  = 0.1365100E+01 0.122E-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     5.811209    0.977051
  FORCE total and by dimension   16.923016    5.807736
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.026067  see above
  kinetic energy EKIN   =        11.843946
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.182121 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.970
    WAVPRE:  cpu time      0.2196: real time      0.2263
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135907.19 KBytes
  max/ min on nodes  :       6998.27       4341.47

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.7091: real time      8.7775


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8583: real time      2.8790
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9837: real time      3.0051

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8959715E-01  (-0.2443786E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0314516 magnetization 

  free energy =  -0.180211563843E+04  energy without entropy=  -0.180211563843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0908: real time      1.0991
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5010: real time      1.5119

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1726033E-02  (-0.1871075E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0324825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6853
  0.6853

  free energy =  -0.180211736446E+04  energy without entropy=  -0.180211736446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0920
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      1.1933: real time      1.2020
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6353: real time      1.6478

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3511309E-03  (-0.3600152E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0329475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8905
  0.8905  0.8905

  free energy =  -0.180211771559E+04  energy without entropy=  -0.180211771559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      0.8669: real time      0.8728
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2256: real time      1.2342

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2164248E-04  (-0.5360470E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0329475 magnetization 

  free energy =  -0.180211773723E+04  energy without entropy=  -0.180211773723E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6016: real time      0.6110
    FORCOR:  cpu time      0.1023: 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  =     -1802.11773723 eV

  energy  without entropy=    -1802.11773723  energy(sigma->0) =    -1802.11773723
 
 d Force = 0.9188630E-01[ 0.326E-01, 0.151E+00]  d Energy = 0.9167006E-01 0.216E-03
 d Force = 0.1235612E+01[ 0.956E+00, 0.152E+01]  d Ewald  = 0.1235377E+01 0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: 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     4.708664    0.951388
  FORCE total and by dimension   16.478521    4.686564
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.117737  see above
  kinetic energy EKIN   =        11.935296
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.182441 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.978
    WAVPRE:  cpu time      0.1944: real time      0.2011
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135917.52 KBytes
  max/ min on nodes  :       6999.68       4343.48

    ORTHCH:  cpu time      0.2248: real time      0.2260
     LOOP+:  cpu time      8.7140: real time      8.7905


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7988: real time      2.8183
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9234: real time      2.9438

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6349327E-01  (-0.1712287E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0329125 magnetization 

  free energy =  -0.180218120885E+04  energy without entropy=  -0.180218120885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0235: real time      1.0309
    ORTHCH:  cpu time      0.0556: real time      0.0559
       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      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4424

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1607104E-02  (-0.1661792E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0336078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042

  free energy =  -0.180218281596E+04  energy without entropy=  -0.180218281596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0630
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.2126: real time      1.2216
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6393

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3634414E-03  (-0.3663824E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0339501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6753
  0.6753  0.6753

  free energy =  -0.180218317940E+04  energy without entropy=  -0.180218317940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.8224: real time      0.8284
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1809: real time      1.1892

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.3440813E-04  (-0.4250869E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0339501 magnetization 

  free energy =  -0.180218321381E+04  energy without entropy=  -0.180218321381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5866: real time      0.5901
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1802.18321381 eV

  energy  without entropy=    -1802.18321381  energy(sigma->0) =    -1802.18321381
 
 d Force = 0.6571637E-01[ 0.691E-02, 0.125E+00]  d Energy = 0.6547658E-01 0.240E-03
 d Force = 0.1081621E+01[ 0.801E+00, 0.136E+01]  d Ewald  = 0.1081312E+01 0.309E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0970: real time      0.0978


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.717403    0.936041
  FORCE total and by dimension   16.212709    3.649576
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0008: real time      0.0008

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.183214  see above
  kinetic energy EKIN   =        12.000747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.182467 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1890: real time      0.2174
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135916.56 KBytes
  max/ min on nodes  :       6999.20       4343.41

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.5282: real time      8.6212


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.2658: real time      3.2918
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0646: real time      0.0650
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.4018: real time      3.4288

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3747614E-01  (-0.1943632E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0348912 magnetization 

  free energy =  -0.180222065554E+04  energy without entropy=  -0.180222065554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0626
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2588: real time      0.2605
  RMM-DIIS:  cpu time      1.0939: real time      1.1017
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0575: real time      0.0579
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5474: real time      1.5583

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1600839E-02  (-0.1642485E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0350983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6039

  free energy =  -0.180222225638E+04  energy without entropy=  -0.180222225638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2459: real time      0.2476
  RMM-DIIS:  cpu time      1.2640: real time      1.2732
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6976: real time      1.7096

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3399647E-03  (-0.3475003E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0351635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5187
  0.5187  0.5187

  free energy =  -0.180222259635E+04  energy without entropy=  -0.180222259635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2387: real time      0.2403
  RMM-DIIS:  cpu time      0.8597: real time      0.8657
    ORTHCH:  cpu time      0.0769: real time      0.0772
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2474: real time      1.2558

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.3475840E-04  (-0.4342322E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0351635 magnetization 

  free energy =  -0.180222263111E+04  energy without entropy=  -0.180222263111E+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      0.5889: real time      0.5922
    FORCOR:  cpu time      0.1046: real time      0.1051
    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  =     -1802.22263111 eV

  energy  without entropy=    -1802.22263111  energy(sigma->0) =    -1802.22263111
 
 d Force = 0.3957506E-01[-0.175E-01, 0.967E-01]  d Energy = 0.3941730E-01 0.158E-03
 d Force = 0.9213449E+00[ 0.644E+00, 0.120E+01]  d Ewald  = 0.9210017E+00 0.343E-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     3.855538    0.929658
  FORCE total and by dimension   16.102149    3.109857
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.222631  see above
  kinetic energy EKIN   =        12.040269
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.182363 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1885: real time      0.2229
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135908.82 KBytes
  max/ min on nodes  :       6998.13       4343.80

    ORTHCH:  cpu time      0.2340: real time      0.2353
     LOOP+:  cpu time      9.2551: real time      9.3588


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8497: real time      2.8693
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9747: real time      2.9951

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1519752E-01  (-0.1649542E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0363136 magnetization 

  free energy =  -0.180223779387E+04  energy without entropy=  -0.180223779387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2335: real time      0.2349
  RMM-DIIS:  cpu time      1.0220: real time      1.0297
    ORTHCH:  cpu time      0.0557: real time      0.0560
       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      1.4360: real time      1.4462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1376844E-02  (-0.1407416E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0362876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4567
  0.4567

  free energy =  -0.180223917072E+04  energy without entropy=  -0.180223917072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.2103: real time      1.2194
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6227: real time      1.6347

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.2914065E-03  (-0.2948096E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0362282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6294
  0.6294  0.6294

  free energy =  -0.180223946212E+04  energy without entropy=  -0.180223946212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      0.8267: real time      0.8330
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1857: real time      1.1946

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.2653030E-04  (-0.3730585E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0362282 magnetization 

  free energy =  -0.180223948865E+04  energy without entropy=  -0.180223948865E+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      0.5998: real time      0.6032
    FORCOR:  cpu time      0.1027: real time      0.1032
    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  =     -1802.23948865 eV

  energy  without entropy=    -1802.23948865  energy(sigma->0) =    -1802.23948865
 
 d Force = 0.1703400E-01[-0.377E-01, 0.718E-01]  d Energy = 0.1685755E-01 0.176E-03
 d Force = 0.7704621E+00[ 0.498E+00, 0.104E+01]  d Ewald  = 0.7701170E+00 0.345E-03


--------------------------------------------------------------------------------------------------------


    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     4.113712    0.930041
  FORCE total and by dimension   16.108785    3.254603
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.239489  see above
  kinetic energy EKIN   =        12.057390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.182099 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.772
 mean temperature <T/S>/<1/S>  :   303.772

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1983: real time      0.2113
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135908.98 KBytes
  max/ min on nodes  :       6999.02       4344.87

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.5849: real time      8.6598


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.9881: real time      3.0101
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0524: real time      0.0528
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1158: real time      3.1389

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1382228E-02  (-0.1157555E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0365390 magnetization 

  free energy =  -0.180223807989E+04  energy without entropy=  -0.180223807989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0835
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2355: real time      0.2373
  RMM-DIIS:  cpu time      1.0206: real time      1.0282
    ORTHCH:  cpu time      0.0574: real time      0.0577
       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      1.4598: real time      1.4713

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1217294E-02  (-0.1322514E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0370257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202

  free energy =  -0.180223929719E+04  energy without entropy=  -0.180223929719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2327
  RMM-DIIS:  cpu time      1.2080: real time      1.2170
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6199: real time      1.6317

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3099201E-03  (-0.3161640E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0373929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8669
  0.8669  0.8669

  free energy =  -0.180223960711E+04  energy without entropy=  -0.180223960711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      0.7606: real time      0.7662
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1203: real time      1.1285

 eigenvalue-minimisations  :  1073
 total energy-change (2. order) :-0.1379514E-04  (-0.3532700E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0373929 magnetization 

  free energy =  -0.180223962090E+04  energy without entropy=  -0.180223962090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5817: real time      0.5852
    FORCOR:  cpu time      0.1016: real time      0.1021
    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  =     -1802.23962090 eV

  energy  without entropy=    -1802.23962090  energy(sigma->0) =    -1802.23962090
 
 d Force = 0.2597654E-03[-0.518E-01, 0.523E-01]  d Energy = 0.1322507E-03 0.128E-03
 d Force = 0.6413558E+00[ 0.376E+00, 0.906E+00]  d Ewald  = 0.6410442E+00 0.312E-03


--------------------------------------------------------------------------------------------------------


    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     4.329940    0.934980
  FORCE total and by dimension   16.194330    3.375685
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.239621  see above
  kinetic energy EKIN   =        12.057812
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181809 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1929: real time      0.2005
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135918.80 KBytes
  max/ min on nodes  :       6999.93       4344.70

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.6601: real time      8.7328


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8673: real time      2.8877
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9933: real time      3.0146

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1226147E-01  (-0.2032430E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0375370 magnetization 

  free energy =  -0.180222734564E+04  energy without entropy=  -0.180222734564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0832
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.0580: real time      1.0654
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4901: real time      1.5007

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1437279E-02  (-0.1517058E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0380229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7441
  0.7441

  free energy =  -0.180222878292E+04  energy without entropy=  -0.180222878292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.2071: real time      1.2160
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6188: real time      1.6305

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3215932E-03  (-0.3207586E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0383288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  0.7949  0.7949

  free energy =  -0.180222910452E+04  energy without entropy=  -0.180222910452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8129: real time      0.8192
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1725: real time      1.1812

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.3088790E-04  (-0.4156760E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0383288 magnetization 

  free energy =  -0.180222913540E+04  energy without entropy=  -0.180222913540E+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      0.5863: real time      0.5898
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0508: 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  =     -1802.22913540 eV

  energy  without entropy=    -1802.22913540  energy(sigma->0) =    -1802.22913540
 
 d Force =-0.1036772E-01[-0.603E-01, 0.396E-01]  d Energy =-0.1048550E-01 0.118E-03
 d Force = 0.5418659E+00[ 0.285E+00, 0.799E+00]  d Ewald  = 0.5415882E+00 0.278E-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     4.491401    0.942606
  FORCE total and by dimension   16.326418    3.468571
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.229135  see above
  kinetic energy EKIN   =        12.047637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181498 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1932: real time      0.1998
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135925.15 KBytes
  max/ min on nodes  :       7000.34       4346.44

    ORTHCH:  cpu time      0.2248: real time      0.2265
     LOOP+:  cpu time      8.6258: real time      8.6968


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8830: real time      2.9043
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0075: real time      3.0298

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1693733E-01  (-0.1829109E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0388689 magnetization 

  free energy =  -0.180221216719E+04  energy without entropy=  -0.180221216719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0613
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      1.0188: real time      1.0270
    ORTHCH:  cpu time      0.0565: 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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4452

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1489373E-02  (-0.1521108E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0391779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  0.7066

  free energy =  -0.180221365656E+04  energy without entropy=  -0.180221365656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      1.2220: real time      1.2314
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.0609: real time      0.0613
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6424: real time      1.6546

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4026481E-03  (-0.4019317E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0393364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  0.5708  0.5708

  free energy =  -0.180221405921E+04  energy without entropy=  -0.180221405921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0646
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.3032: real time      0.3057
  RMM-DIIS:  cpu time      0.9431: real time      0.9502
    ORTHCH:  cpu time      0.0609: real time      0.0686
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3860: real time      1.4044

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.3604336E-04  (-0.4014525E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0393364 magnetization 

  free energy =  -0.180221409525E+04  energy without entropy=  -0.180221409525E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0657: real time      0.0668
    FORLOC:  cpu time      0.0504: real time      0.0506
    FORNL :  cpu time      0.7411: real time      0.7517
    FORCOR:  cpu time      0.1115: real time      0.1120
    FORHAR:  cpu time      0.0575: real time      0.0577
    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  =     -1802.21409525 eV

  energy  without entropy=    -1802.21409525  energy(sigma->0) =    -1802.21409525
 
 d Force =-0.1508934E-01[-0.628E-01, 0.326E-01]  d Energy =-0.1504015E-01-0.492E-04
 d Force = 0.4765270E+00[ 0.228E+00, 0.725E+00]  d Ewald  = 0.4763080E+00 0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0810: 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     4.582680    0.951224
  FORCE total and by dimension   16.475688    3.524081
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.214095  see above
  kinetic energy EKIN   =        12.032733
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181363 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2333: real time      0.2778
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135922.48 KBytes
  max/ min on nodes  :       7000.59       4346.89

    ORTHCH:  cpu time      0.2452: real time      0.2469
     LOOP+:  cpu time      9.0872: real time      9.2157


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0625
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.9325: real time      2.9568
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0644: real time      3.0898

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1654923E-01  (-0.2876417E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0397606 magnetization 

  free energy =  -0.180219750998E+04  energy without entropy=  -0.180219750998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3403: real time      0.3422
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2389: real time      0.2406
  RMM-DIIS:  cpu time      1.0362: real time      1.0442
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7385: real time      1.7507

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1615047E-02  (-0.1659440E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0398136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5973
  0.5973

  free energy =  -0.180219912503E+04  energy without entropy=  -0.180219912503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.2385: real time      1.2512
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6539: real time      1.6694

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3918586E-03  (-0.3881634E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0398628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5608
  0.5608  0.5608

  free energy =  -0.180219951689E+04  energy without entropy=  -0.180219951689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8417: real time      0.8482
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2019: real time      1.2108

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3830864E-04  (-0.4554801E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0398628 magnetization 

  free energy =  -0.180219955519E+04  energy without entropy=  -0.180219955519E+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      0.5863: real time      0.5898
    FORCOR:  cpu time      0.1013: real time      0.1018
    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  =     -1802.19955519 eV

  energy  without entropy=    -1802.19955519  energy(sigma->0) =    -1802.19955519
 
 d Force =-0.1457065E-01[-0.607E-01, 0.316E-01]  d Energy =-0.1454006E-01-0.306E-04
 d Force = 0.4465894E+00[ 0.206E+00, 0.687E+00]  d Ewald  = 0.4464110E+00 0.178E-03


--------------------------------------------------------------------------------------------------------


    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     4.597643    0.960166
  FORCE total and by dimension   16.630568    3.539948
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.199555  see above
  kinetic energy EKIN   =        12.018325
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181231 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1958: real time      0.2032
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135927.90 KBytes
  max/ min on nodes  :       7000.09       4347.15

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      9.0126: real time      9.0962


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7622: real time      2.7827
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8863: real time      2.9077

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1135364E-01  (-0.2216161E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0397797 magnetization 

  free energy =  -0.180218816324E+04  energy without entropy=  -0.180218816324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0644
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0220: real time      1.0296
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4505

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1448770E-02  (-0.1484184E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0402033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4936
  0.4936

  free energy =  -0.180218961201E+04  energy without entropy=  -0.180218961201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.2621: real time      1.2712
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6743: real time      1.6859

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3592953E-03  (-0.3575240E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0405337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6594
  0.6594  0.6594

  free energy =  -0.180218997131E+04  energy without entropy=  -0.180218997131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2307: real time      0.2326
  RMM-DIIS:  cpu time      0.8783: real time      0.8840
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2369: real time      1.2457

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.3196141E-04  (-0.4166334E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0405337 magnetization 

  free energy =  -0.180219000327E+04  energy without entropy=  -0.180219000327E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0507
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5859: real time      0.5892
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1802.19000327 eV

  energy  without entropy=    -1802.19000327  energy(sigma->0) =    -1802.19000327
 
 d Force =-0.9660987E-02[-0.542E-01, 0.349E-01]  d Energy =-0.9551924E-02-0.109E-03
 d Force = 0.4509275E+00[ 0.218E+00, 0.684E+00]  d Ewald  = 0.4507952E+00 0.132E-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     4.529540    0.968580
  FORCE total and by dimension   16.776295    3.510017
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0219

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.190003  see above
  kinetic energy EKIN   =        12.008791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181213 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1871: real time      0.2224
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135924.90 KBytes
  max/ min on nodes  :       7000.68       4347.92

    ORTHCH:  cpu time      0.2415: real time      0.2428
     LOOP+:  cpu time      8.5927: real time      8.7173


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      4.2010: real time      4.2241
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.3257: real time      4.3498

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2957362E-02  (-0.2259845E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0398952 magnetization 

  free energy =  -0.180218701395E+04  energy without entropy=  -0.180218701395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2317: real time      0.2350
  RMM-DIIS:  cpu time      1.0762: real time      1.0832
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4880: real time      1.4993

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1489932E-02  (-0.1563493E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0402451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411

  free energy =  -0.180218850388E+04  energy without entropy=  -0.180218850388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2335: real time      0.2349
  RMM-DIIS:  cpu time      1.2120: real time      1.2212
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6256: real time      1.6373

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4007575E-03  (-0.3993364E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0405027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8498
  0.8498  0.8498

  free energy =  -0.180218890464E+04  energy without entropy=  -0.180218890464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      0.8507: real time      0.8565
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2118: real time      1.2200

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.2823849E-04  (-0.4515010E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0405027 magnetization 

  free energy =  -0.180218893287E+04  energy without entropy=  -0.180218893287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6111: real time      0.6144
    FORCOR:  cpu time      0.1108: real time      0.1112
    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  =     -1802.18893287 eV

  energy  without entropy=    -1802.18893287  energy(sigma->0) =    -1802.18893287
 
 d Force =-0.1165762E-02[-0.448E-01, 0.424E-01]  d Energy =-0.1070396E-02-0.954E-04
 d Force = 0.4867055E+00[ 0.260E+00, 0.713E+00]  d Ewald  = 0.4866071E+00 0.985E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1018: 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     4.378675    0.976426
  FORCE total and by dimension   16.912197    3.433103
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.188933  see above
  kinetic energy EKIN   =        12.007718
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181215 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2303: real time      0.2377
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135939.21 KBytes
  max/ min on nodes  :       7002.54       4347.95

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time     10.0961: real time     10.1684


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7451: real time      2.7650
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8702: real time      2.8909

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8121715E-02  (-0.2460319E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0394282 magnetization 

  free energy =  -0.180219702635E+04  energy without entropy=  -0.180219702635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2333: real time      0.2349
  RMM-DIIS:  cpu time      1.0980: real time      1.1058
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5123: real time      1.5226

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1500128E-02  (-0.1562825E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0401134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162

  free energy =  -0.180219852648E+04  energy without entropy=  -0.180219852648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2355: real time      0.2373
  RMM-DIIS:  cpu time      1.7297: real time      1.7408
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1463: real time      2.1604

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3748120E-03  (-0.3711266E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0405067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  0.7754  0.7754

  free energy =  -0.180219890129E+04  energy without entropy=  -0.180219890129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8376: real time      0.8437
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1944: real time      1.2027

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.3257874E-04  (-0.4280484E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0405067 magnetization 

  free energy =  -0.180219893387E+04  energy without entropy=  -0.180219893387E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6782: real time      0.6834
    FORCOR:  cpu time      0.1158: real time      0.1167
    FORHAR:  cpu time      0.0602: real time      0.0605
    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  =     -1802.19893387 eV

  energy  without entropy=    -1802.19893387  energy(sigma->0) =    -1802.19893387
 
 d Force = 0.9860787E-02[-0.329E-01, 0.527E-01]  d Energy = 0.1000100E-01-0.140E-03
 d Force = 0.5499474E+00[ 0.329E+00, 0.771E+00]  d Ewald  = 0.5498746E+00 0.728E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0856: 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     4.151913    0.983540
  FORCE total and by dimension   17.035411    3.309036
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.198934  see above
  kinetic energy EKIN   =        12.017645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181289 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.2116: real time      0.2485
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135937.45 KBytes
  max/ min on nodes  :       7002.14       4348.43

    ORTHCH:  cpu time      0.2641: real time      0.2661
     LOOP+:  cpu time      9.2617: real time      9.3648


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0645
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time      3.2366: real time      3.2680
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0638: real time      0.0646
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.3810: real time      3.4142

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2113484E-01  (-0.2339239E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0391860 magnetization 

  free energy =  -0.180222003613E+04  energy without entropy=  -0.180222003613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0933
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2750: real time      0.2773
  RMM-DIIS:  cpu time      1.1632: real time      1.1738
    ORTHCH:  cpu time      0.0632: real time      0.0639
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0644: real time      0.0649
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6752: real time      1.6901

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1470619E-02  (-0.1504308E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0395869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772

  free energy =  -0.180222150675E+04  energy without entropy=  -0.180222150675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0654: real time      0.0660
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2719: real time      0.2745
  RMM-DIIS:  cpu time      1.3661: real time      1.3790
    ORTHCH:  cpu time      0.0635: real time      0.0639
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0640: real time      0.0645
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8472: real time      1.8641

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3614885E-03  (-0.3592192E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0398564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5820
  0.5820  0.5820

  free energy =  -0.180222186824E+04  energy without entropy=  -0.180222186824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0638
    SETDIJ:  cpu time      0.0141: real time      0.0141
    EDDIAG:  cpu time      0.2683: real time      0.2701
  RMM-DIIS:  cpu time      0.8896: real time      0.8965
    ORTHCH:  cpu time      0.1044: real time      0.1048
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3400: real time      1.3499

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.3475614E-04  (-0.3952728E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0398564 magnetization 

  free energy =  -0.180222190299E+04  energy without entropy=  -0.180222190299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0756: real time      0.0760
    FORLOC:  cpu time      0.0427: real time      0.0429
    FORNL :  cpu time      0.6417: real time      0.6505
    FORCOR:  cpu time      0.1123: real time      0.1128
    FORHAR:  cpu time      0.0577: 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  =     -1802.22190299 eV

  energy  without entropy=    -1802.22190299  energy(sigma->0) =    -1802.22190299
 
 d Force = 0.2283324E-01[-0.193E-01, 0.650E-01]  d Energy = 0.2296912E-01-0.136E-03
 d Force = 0.6360604E+00[ 0.419E+00, 0.853E+00]  d Ewald  = 0.6360067E+00 0.537E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0819: 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     3.859294    0.990006
  FORCE total and by dimension   17.147409    3.142703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.221903  see above
  kinetic energy EKIN   =        12.040520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181383 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.2073: real time      0.2438
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135937.87 KBytes
  max/ min on nodes  :       7002.69       4348.41

    ORTHCH:  cpu time      0.2585: real time      0.2605
     LOOP+:  cpu time      9.7575: real time      9.8864


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0651
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time      3.2544: real time      3.2858
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0644: real time      0.0648
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.4004: real time      3.4330

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.3545775E-01  (-0.2345255E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0380372 magnetization 

  free energy =  -0.180225732598E+04  energy without entropy=  -0.180225732598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0641
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2725: real time      0.2750
  RMM-DIIS:  cpu time      1.1532: real time      1.1638
    ORTHCH:  cpu time      0.0636: real time      0.0640
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0638: real time      0.0642
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6328: real time      1.6474

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1510027E-02  (-0.1539520E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0387921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5196
  0.5196

  free energy =  -0.180225883601E+04  energy without entropy=  -0.180225883601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0640
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2675: real time      0.2695
  RMM-DIIS:  cpu time      1.3281: real time      1.3400
    ORTHCH:  cpu time      0.0603: real time      0.0607
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0591: real time      0.0595
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7943: real time      1.8095

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3707449E-03  (-0.3701502E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0393895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4864
  0.4864  0.4864

  free energy =  -0.180225920675E+04  energy without entropy=  -0.180225920675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0634
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2478: real time      0.2495
  RMM-DIIS:  cpu time      0.8749: real time      0.8814
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2562: real time      1.2665

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.3472008E-04  (-0.4077417E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0393895 magnetization 

  free energy =  -0.180225924147E+04  energy without entropy=  -0.180225924147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.6073: real time      0.6109
    FORCOR:  cpu time      0.1023: real time      0.1028
    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  =     -1802.25924147 eV

  energy  without entropy=    -1802.25924147  energy(sigma->0) =    -1802.25924147
 
 d Force = 0.3717255E-01[-0.460E-02, 0.789E-01]  d Energy = 0.3733848E-01-0.166E-03
 d Force = 0.7398312E+00[ 0.526E+00, 0.953E+00]  d Ewald  = 0.7397945E+00 0.367E-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     3.529665    0.995566
  FORCE total and by dimension   17.243717    2.935485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.259241  see above
  kinetic energy EKIN   =        12.077709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181532 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1978: real time      0.2058
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135938.63 KBytes
  max/ min on nodes  :       7004.47       4347.27

    ORTHCH:  cpu time      0.2289: real time      0.2303
     LOOP+:  cpu time      9.4731: real time      9.5650


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8897: real time      2.9106
       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      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0144: real time      3.0361

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5074357E-01  (-0.2102150E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0378268 magnetization 

  free energy =  -0.180230995033E+04  energy without entropy=  -0.180230995033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0197: real time      1.0272
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4419

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1505864E-02  (-0.1541580E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0379977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4226
  0.4226

  free energy =  -0.180231145619E+04  energy without entropy=  -0.180231145619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.2774: real time      1.2872
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6871: real time      1.6997

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3741540E-03  (-0.3736446E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0381207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6159
  0.6159  0.6159

  free energy =  -0.180231183034E+04  energy without entropy=  -0.180231183034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      0.8188: real time      0.8245
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1788: real time      1.1870

 eigenvalue-minimisations  :  1137
 total energy-change (2. order) :-0.2744991E-04  (-0.4013667E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0381207 magnetization 

  free energy =  -0.180231185779E+04  energy without entropy=  -0.180231185779E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5845: real time      0.5876
    FORCOR:  cpu time      0.1016: real time      0.1021
    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  =     -1802.31185779 eV

  energy  without entropy=    -1802.31185779  energy(sigma->0) =    -1802.31185779
 
 d Force = 0.5246447E-01[ 0.111E-01, 0.938E-01]  d Energy = 0.5261632E-01-0.152E-03
 d Force = 0.8555512E+00[ 0.644E+00, 0.107E+01]  d Ewald  = 0.8555315E+00 0.197E-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     3.580053    1.000175
  FORCE total and by dimension   17.323532    2.876136
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.311858  see above
  kinetic energy EKIN   =        12.130161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181697 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   311.623
 mean temperature <T/S>/<1/S>  :   311.623

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.1978: real time      0.2108
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135930.10 KBytes
  max/ min on nodes  :       7003.73       4347.12

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.6666: real time      8.7644


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.8085: real time      2.8288
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9326: real time      2.9537

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.6636379E-01  (-0.2194497E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0353785 magnetization 

  free energy =  -0.180237819413E+04  energy without entropy=  -0.180237819413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0230: real time      1.0303
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1603417E-02  (-0.1680315E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0364399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6139
  0.6139

  free energy =  -0.180237979755E+04  energy without entropy=  -0.180237979755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2128: real time      1.2214
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6242: real time      1.6357

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3907893E-03  (-0.3901642E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0371969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8945
  0.8945  0.8945

  free energy =  -0.180238018834E+04  energy without entropy=  -0.180238018834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.8444: real time      0.8505
    ORTHCH:  cpu time      0.0561: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2046: real time      1.2132

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) :-0.2809648E-04  (-0.4810550E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0371969 magnetization 

  free energy =  -0.180238021643E+04  energy without entropy=  -0.180238021643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5823: real time      0.5857
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1802.38021643 eV

  energy  without entropy=    -1802.38021643  energy(sigma->0) =    -1802.38021643
 
 d Force = 0.6820306E-01[ 0.270E-01, 0.109E+00]  d Energy = 0.6835864E-01-0.156E-03
 d Force = 0.9769510E+00[ 0.766E+00, 0.119E+01]  d Ewald  = 0.9769459E+00 0.514E-05


--------------------------------------------------------------------------------------------------------


    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     3.762565    1.003459
  FORCE total and by dimension   17.380416    2.923302
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.380216  see above
  kinetic energy EKIN   =        12.198312
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.181904 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.1935: real time      0.2002
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135925.75 KBytes
  max/ min on nodes  :       7006.54       4348.91

    ORTHCH:  cpu time      0.2258: real time      0.2272
     LOOP+:  cpu time      8.5436: real time      8.6147


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9166: real time      2.9388
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0414: real time      3.0644

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8150614E-01  (-0.2492772E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0342998 magnetization 

  free energy =  -0.180246169447E+04  energy without entropy=  -0.180246169447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0386: real time      1.0469
    ORTHCH:  cpu time      0.0627: real time      0.0632
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0672: real time      0.0677
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4729: real time      1.4843

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1735701E-02  (-0.1827395E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0350599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  0.7625

  free energy =  -0.180246343017E+04  energy without entropy=  -0.180246343017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0648
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2770: real time      0.2790
  RMM-DIIS:  cpu time      1.3796: real time      1.3936
    ORTHCH:  cpu time      0.0627: real time      0.0631
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0611: real time      0.0614
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8598: real time      1.8776

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4044552E-03  (-0.4012432E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0355876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8330
  0.8330  0.8330

  free energy =  -0.180246383463E+04  energy without entropy=  -0.180246383463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0627
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2581: real time      0.2603
  RMM-DIIS:  cpu time      0.8875: real time      0.8946
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2820: real time      1.2922

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.3238353E-04  (-0.4714924E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0355876 magnetization 

  free energy =  -0.180246386701E+04  energy without entropy=  -0.180246386701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0572: real time      0.0576
    FORLOC:  cpu time      0.0419: real time      0.0420
    FORNL :  cpu time      0.6225: real time      0.6265
    FORCOR:  cpu time      0.1055: real time      0.1060
    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  =     -1802.46386701 eV

  energy  without entropy=    -1802.46386701  energy(sigma->0) =    -1802.46386701
 
 d Force = 0.8357492E-01[ 0.423E-01, 0.125E+00]  d Energy = 0.8365058E-01-0.757E-04
 d Force = 0.1096916E+01[ 0.884E+00, 0.131E+01]  d Ewald  = 0.1096928E+01-0.117E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: 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     3.915682    1.005398
  FORCE total and by dimension   17.414011    3.057579
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.463867  see above
  kinetic energy EKIN   =        12.281798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.182069 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.2086: real time      0.2162
    FEWALD:  cpu time      0.0102: real time      0.0103

 real space projection operators:
  total allocation   :     135921.38 KBytes
  max/ min on nodes  :       7009.86       4347.98

    ORTHCH:  cpu time      0.2507: real time      0.2524
     LOOP+:  cpu time      9.1069: real time      9.1888


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9479: real time      2.9715
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0798: real time      3.1044

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.9593024E-01  (-0.2177607E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0328897 magnetization 

  free energy =  -0.180255976487E+04  energy without entropy=  -0.180255976487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0686: real time      1.0762
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4817: real time      1.4919

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1664974E-02  (-0.1697214E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0337684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  0.7098

  free energy =  -0.180256142984E+04  energy without entropy=  -0.180256142984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.2072: real time      1.2161
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6211: real time      1.6327

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3286319E-03  (-0.3273495E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0343482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4946
  0.4946  0.4946

  free energy =  -0.180256175847E+04  energy without entropy=  -0.180256175847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8017: real time      0.8076
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1622: real time      1.1704

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.3741626E-04  (-0.3964849E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0343482 magnetization 

  free energy =  -0.180256179589E+04  energy without entropy=  -0.180256179589E+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      0.5841: real time      0.5875
    FORCOR:  cpu time      0.1003: real time      0.1049
    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  =     -1802.56179589 eV

  energy  without entropy=    -1802.56179589  energy(sigma->0) =    -1802.56179589
 
 d Force = 0.9783684E-01[ 0.562E-01, 0.139E+00]  d Energy = 0.9792888E-01-0.920E-04
 d Force = 0.1208332E+01[ 0.993E+00, 0.142E+01]  d Ewald  = 0.1208375E+01-0.427E-04


--------------------------------------------------------------------------------------------------------


    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     4.039898    1.005545
  FORCE total and by dimension   17.416546    3.161920
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.561796  see above
  kinetic energy EKIN   =        12.379496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.182300 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
    WAVPRE:  cpu time      0.2221: real time      0.2566
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135911.16 KBytes
  max/ min on nodes  :       7008.55       4346.10

    ORTHCH:  cpu time      0.2452: real time      0.2466
     LOOP+:  cpu time      8.7422: real time      8.8460


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.9362: real time      2.9574
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0617: real time      3.0838

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.1080393E+00  (-0.1777563E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0322467 magnetization 

  free energy =  -0.180266979780E+04  energy without entropy=  -0.180266979780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      1.0491: real time      1.0618
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4649: real time      1.4802

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1812677E-02  (-0.1838057E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0324993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4059
  0.4059

  free energy =  -0.180267161048E+04  energy without entropy=  -0.180267161048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2310: real time      0.2327
  RMM-DIIS:  cpu time      1.2132: real time      1.2223
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6254: real time      1.6373

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4100315E-03  (-0.4177425E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0326496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2129
  0.3659  0.0599

  free energy =  -0.180267202051E+04  energy without entropy=  -0.180267202051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.7901: real time      0.7963
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1485: real time      1.1576

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.3755768E-04  (-0.4006257E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0326496 magnetization 

  free energy =  -0.180267205807E+04  energy without entropy=  -0.180267205807E+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      0.5856: real time      0.5891
    FORCOR:  cpu time      0.0999: real time      0.1002
    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  =     -1802.67205807 eV

  energy  without entropy=    -1802.67205807  energy(sigma->0) =    -1802.67205807
 
 d Force = 0.1099913E+00[ 0.677E-01, 0.152E+00]  d Energy = 0.1102622E+00-0.271E-03
 d Force = 0.1304005E+01[ 0.108E+01, 0.152E+01]  d Ewald  = 0.1304076E+01-0.712E-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     4.134420    1.003910
  FORCE total and by dimension   17.388235    3.227902
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.672058  see above
  kinetic energy EKIN   =        12.489300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.182759 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1923: real time      0.2003
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135909.19 KBytes
  max/ min on nodes  :       7007.77       4346.70

    ORTHCH:  cpu time      0.2223: real time      0.2239
     LOOP+:  cpu time      8.6444: real time      8.7217


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      3.0682: real time      3.0921
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.2017: real time      3.2265

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1172130E+00  (-0.2665512E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0290804 magnetization 

  free energy =  -0.180278923353E+04  energy without entropy=  -0.180278923353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0868
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2523: real time      0.2540
  RMM-DIIS:  cpu time      1.0656: real time      1.0730
    ORTHCH:  cpu time      0.0598: real time      0.0601
       DOS:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0889: real time      0.0892
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5695: real time      1.5801

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1851901E-02  (-0.1914527E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0302869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0511
  0.0511

  free energy =  -0.180279108543E+04  energy without entropy=  -0.180279108543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0825
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2412: real time      0.2427
  RMM-DIIS:  cpu time      1.2314: real time      1.2404
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6785: real time      1.6902

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3496618E-03  (-0.3521595E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0312132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1179
  0.1179  0.1179

  free energy =  -0.180279143510E+04  energy without entropy=  -0.180279143510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      0.8323: real time      0.8381
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.1959: real time      1.2042

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.4141431E-04  (-0.4625636E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0312132 magnetization 

  free energy =  -0.180279147651E+04  energy without entropy=  -0.180279147651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0506: 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  =     -1802.79147651 eV

  energy  without entropy=    -1802.79147651  energy(sigma->0) =    -1802.79147651
 
 d Force = 0.1190155E+00[ 0.758E-01, 0.162E+00]  d Energy = 0.1194184E+00-0.403E-03
 d Force = 0.1377318E+01[ 0.115E+01, 0.160E+01]  d Ewald  = 0.1377414E+01-0.956E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.196537    1.000272
  FORCE total and by dimension   17.325215    3.253940
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.791477  see above
  kinetic energy EKIN   =        12.608080
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.183397 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1890: real time      0.2232
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135910.88 KBytes
  max/ min on nodes  :       7006.97       4344.86

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      8.9939: real time      9.0975


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7614: real time      2.7817
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8862: real time      2.9074

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1223921E+00  (-0.2511736E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0292972 magnetization 

  free energy =  -0.180291382718E+04  energy without entropy=  -0.180291382718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2928: real time      0.2943
  RMM-DIIS:  cpu time      1.0268: real time      1.0344
    ORTHCH:  cpu time      0.0566: 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      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5015: real time      1.5118

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1836381E-02  (-0.1962620E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0295634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0760
  0.0760

  free energy =  -0.180291566356E+04  energy without entropy=  -0.180291566356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0675: real time      0.0691
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2293: real time      0.2313
  RMM-DIIS:  cpu time      1.1968: real time      1.2054
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6149: real time      1.6276

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3856260E-03  (-0.3941058E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0297125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0603
  0.0962  0.0244

  free energy =  -0.180291604918E+04  energy without entropy=  -0.180291604918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.8320: real time      0.8379
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      1.1937: real time      1.2019

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.3543790E-04  (-0.4588038E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0297125 magnetization 

  free energy =  -0.180291608462E+04  energy without entropy=  -0.180291608462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0785: real time      0.0789
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6415: real time      0.6448
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1802.91608462 eV

  energy  without entropy=    -1802.91608462  energy(sigma->0) =    -1802.91608462
 
 d Force = 0.1240944E+00[ 0.797E-01, 0.168E+00]  d Energy = 0.1246081E+00-0.514E-03
 d Force = 0.1422633E+01[ 0.119E+01, 0.165E+01]  d Ewald  = 0.1422754E+01-0.121E-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     4.228967    0.995107
  FORCE total and by dimension   17.235758    3.236339
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.916085  see above
  kinetic energy EKIN   =        12.731909
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.184175 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1941: real time      0.2015
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135915.43 KBytes
  max/ min on nodes  :       7006.55       4344.38

    ORTHCH:  cpu time      0.2271: real time      0.2283
     LOOP+:  cpu time      8.6314: real time      8.7028


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9583: real time      2.9794
       DOS:  cpu time      0.0075: real time      0.0075
    CHARGE:  cpu time      0.0882: real time      0.0912
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1265: real time      3.1513

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.1227056E+00  (-0.2754920E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0265438 magnetization 

  free energy =  -0.180303875474E+04  energy without entropy=  -0.180303875474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0629
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2492: real time      0.2509
  RMM-DIIS:  cpu time      1.0216: real time      1.0286
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4551: real time      1.4651

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1610875E-02  (-0.2229543E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0277232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5750
  0.5750

  free energy =  -0.180304036562E+04  energy without entropy=  -0.180304036562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2084: real time      1.2171
    ORTHCH:  cpu time      0.0571: real time      0.0573
       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      1.6195: real time      1.6307

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4471567E-03  (-0.5023275E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0284090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3469
  1.3469  1.3469

  free energy =  -0.180304081277E+04  energy without entropy=  -0.180304081277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0887
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0317: real time      1.0396
    ORTHCH:  cpu time      0.0572: 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      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4693: real time      1.4807

 eigenvalue-minimisations  :  1503
 total energy-change (2. order) :-0.1080776E-03  (-0.1003438E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0278822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7174
  3.3747  0.8887  0.8887

  free energy =  -0.180304092085E+04  energy without entropy=  -0.180304092085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      0.7173: real time      0.7227
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.0789: real time      1.0869

 eigenvalue-minimisations  :   991
 total energy-change (2. order) : 0.1114247E-04  (-0.3026674E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0278822 magnetization 

  free energy =  -0.180304090971E+04  energy without entropy=  -0.180304090971E+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      0.5861: real time      0.5895
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1803.04090971 eV

  energy  without entropy=    -1803.04090971  energy(sigma->0) =    -1803.04090971
 
 d Force = 0.1245087E+00[ 0.787E-01, 0.170E+00]  d Energy = 0.1248251E+00-0.316E-03
 d Force = 0.1436166E+01[ 0.120E+01, 0.167E+01]  d Ewald  = 0.1436291E+01-0.125E-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     4.240638    0.988948
  FORCE total and by dimension   17.129088    3.176049
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.040910  see above
  kinetic energy EKIN   =        12.856147
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.184763 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1910: real time      0.2028
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135919.09 KBytes
  max/ min on nodes  :       7007.73       4343.57

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time     10.0958: real time     10.1834


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8619: real time      2.8825
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9845: real time      3.0060

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1175372E+00  (-0.3163252E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0236563 magnetization 

  free energy =  -0.180315845801E+04  energy without entropy=  -0.180315845801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0223: real time      1.0300
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4348: real time      1.4452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1507807E-02  (-0.2819041E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0261723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4888
  1.4888

  free energy =  -0.180315996581E+04  energy without entropy=  -0.180315996581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0641
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2153: real time      1.2245
    ORTHCH:  cpu time      0.0678: real time      0.0682
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6397: real time      1.6554

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6314726E-03  (-0.6748304E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0275093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3371
  0.9206  1.7535

  free energy =  -0.180316059728E+04  energy without entropy=  -0.180316059728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0776: real time      1.0853
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4377: real time      1.4479

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1561748E-05  (-0.7972193E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0275093 magnetization 

  free energy =  -0.180316059572E+04  energy without entropy=  -0.180316059572E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5837: real time      0.5873
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1803.16059572 eV

  energy  without entropy=    -1803.16059572  energy(sigma->0) =    -1803.16059572
 
 d Force = 0.1196779E+00[ 0.722E-01, 0.167E+00]  d Energy = 0.1196860E+00-0.813E-05
 d Force = 0.1416993E+01[ 0.117E+01, 0.166E+01]  d Ewald  = 0.1417117E+01-0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     4.229531    0.982431
  FORCE total and by dimension   17.016211    3.062082
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.160596  see above
  kinetic energy EKIN   =        12.975580
  kin. lattice  EKIN_LAT=         0.000000  (temperature  335.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185015 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1930: real time      0.2009
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135930.52 KBytes
  max/ min on nodes  :       7012.14       4343.40

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.8424: real time      8.9235


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9209: real time      2.9420
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0438: real time      3.0658

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.1072424E+00  (-0.3108375E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0258899 magnetization 

  free energy =  -0.180326783966E+04  energy without entropy=  -0.180326783966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0176: real time      1.0257
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4284: real time      1.4394

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2219562E-02  (-0.2286672E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0258586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1864
  0.1864

  free energy =  -0.180327005922E+04  energy without entropy=  -0.180327005922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2312
  RMM-DIIS:  cpu time      1.2890: real time      1.2992
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7088: real time      1.7221

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4284419E-03  (-0.4359821E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0257252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4539
  0.4733  0.4345

  free energy =  -0.180327048766E+04  energy without entropy=  -0.180327048766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0123: real time      0.0129
    EDDIAG:  cpu time      0.2468: real time      0.2484
  RMM-DIIS:  cpu time      0.8934: real time      0.9003
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2727: real time      1.2827

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.7796984E-04  (-0.5350183E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0257252 magnetization 

  free energy =  -0.180327056563E+04  energy without entropy=  -0.180327056563E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0538: real time      0.0541
    FORLOC:  cpu time      0.0395: real time      0.0397
    FORNL :  cpu time      0.6040: real time      0.6074
    FORCOR:  cpu time      0.1025: real time      0.1029
    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  =     -1803.27056563 eV

  energy  without entropy=    -1803.27056563  energy(sigma->0) =    -1803.27056563
 
 d Force = 0.1095989E+00[ 0.605E-01, 0.159E+00]  d Energy = 0.1099699E+00-0.371E-03
 d Force = 0.1366611E+01[ 0.112E+01, 0.161E+01]  d Ewald  = 0.1366725E+01-0.114E-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     4.201443    0.976892
  FORCE total and by dimension   16.920268    2.904569
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.270566  see above
  kinetic energy EKIN   =        13.085001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  338.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185565 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1880: real time      0.2238
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135941.00 KBytes
  max/ min on nodes  :       7011.63       4343.56

    ORTHCH:  cpu time      0.2295: real time      0.2308
     LOOP+:  cpu time      8.8276: real time      8.9301


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9762: real time      2.9973
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1022: real time      3.1241

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) :-0.9382137E-01  (-0.2718300E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0233928 magnetization 

  free energy =  -0.180336430903E+04  energy without entropy=  -0.180336430903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      1.0212: real time      1.0286
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4346: real time      1.4447

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1901692E-02  (-0.2191144E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0256105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5406
  0.5406

  free energy =  -0.180336621072E+04  energy without entropy=  -0.180336621072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      1.2666: real time      1.2765
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6802: real time      1.6929

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3860951E-03  (-0.4138800E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0267887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5983
  1.5983  1.5983

  free energy =  -0.180336659681E+04  energy without entropy=  -0.180336659681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: 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      1.0281: real time      1.0353
    ORTHCH:  cpu time      0.0548: real time      0.0551
       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      1.4372: real time      1.4470

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1589133E-03  (-0.1671504E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0245621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6157
  3.1605  0.8432  0.8432

  free energy =  -0.180336675573E+04  energy without entropy=  -0.180336675573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.7146: real time      0.7198
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0730: real time      1.0805

 eigenvalue-minimisations  :   989
 total energy-change (2. order) : 0.4935362E-04  (-0.2848125E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0245621 magnetization 

  free energy =  -0.180336670637E+04  energy without entropy=  -0.180336670637E+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      0.6127: real time      0.6166
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0785: real time      0.0787
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1803.36670637 eV

  energy  without entropy=    -1803.36670637  energy(sigma->0) =    -1803.36670637
 
 d Force = 0.9581171E-01[ 0.461E-01, 0.146E+00]  d Energy = 0.9614074E-01-0.329E-03
 d Force = 0.1290116E+01[ 0.104E+01, 0.154E+01]  d Ewald  = 0.1290204E+01-0.881E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0930


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.152506    0.972597
  FORCE total and by dimension   16.845866    2.759821
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.366706  see above
  kinetic energy EKIN   =        13.180712
  kin. lattice  EKIN_LAT=         0.000000  (temperature  341.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185994 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   328.046
 mean temperature <T/S>/<1/S>  :   328.046

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2444: real time      0.2583
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135936.62 KBytes
  max/ min on nodes  :       7010.34       4340.84

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time     10.1802: real time     10.2819


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8803: real time      2.9012
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0043: real time      3.0264

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.7722897E-01  (-0.2066526E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0240260 magnetization 

  free energy =  -0.180344398469E+04  energy without entropy=  -0.180344398469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0618
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0246: real time      1.0326
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.4348: real time      1.4464

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1924866E-02  (-0.2606319E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0256761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3823
  1.3823

  free energy =  -0.180344590956E+04  energy without entropy=  -0.180344590956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.1866: real time      1.1955
    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      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5970: real time      1.6087

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.4609193E-03  (-0.4959831E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0260401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4616
  1.0103  1.9129

  free energy =  -0.180344637048E+04  energy without entropy=  -0.180344637048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2289: real time      0.2307
  RMM-DIIS:  cpu time      0.9972: real time      1.0048
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3592: real time      1.3694

 eigenvalue-minimisations  :  1332
 total energy-change (2. order) :-0.4541028E-04  (-0.6883389E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0260401 magnetization 

  free energy =  -0.180344641589E+04  energy without entropy=  -0.180344641589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0584: real time      0.0587
    FORLOC:  cpu time      0.0428: real time      0.0429
    FORNL :  cpu time      0.6251: real time      0.6289
    FORCOR:  cpu time      0.1066: real time      0.1071
    FORHAR:  cpu time      0.0538: real time      0.0540
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1803.44641589 eV

  energy  without entropy=    -1803.44641589  energy(sigma->0) =    -1803.44641589
 
 d Force = 0.7980648E-01[ 0.293E-01, 0.130E+00]  d Energy = 0.7970952E-01 0.970E-04
 d Force = 0.1194835E+01[ 0.945E+00, 0.144E+01]  d Ewald  = 0.1194891E+01-0.568E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.1006


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.092266    0.970630
  FORCE total and by dimension   16.811813    2.836309
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.446416  see above
  kinetic energy EKIN   =        13.260529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  343.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185887 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.2625: real time      0.3154
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135942.98 KBytes
  max/ min on nodes  :       7012.38       4340.42

    ORTHCH:  cpu time      0.2381: real time      0.2395
     LOOP+:  cpu time      8.9142: real time      9.0558


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.0322: real time      3.0546
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1570: real time      3.1804

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.6066301E-01  (-0.2090273E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0268319 magnetization 

  free energy =  -0.180350703349E+04  energy without entropy=  -0.180350703349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0632
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.0200: real time      1.0275
    ORTHCH:  cpu time      0.0559: real time      0.0563
       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      1.4342: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1967390E-02  (-0.2018714E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0255533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4135
  0.4135

  free energy =  -0.180350900088E+04  energy without entropy=  -0.180350900088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.1998: real time      1.2084
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6083: real time      1.6194

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3467585E-03  (-0.3679838E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0248743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4178
  0.4178  0.4178

  free energy =  -0.180350934764E+04  energy without entropy=  -0.180350934764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8800: real time      0.8864
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2373: real time      1.2461

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) :-0.3004393E-04  (-0.4485501E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0248743 magnetization 

  free energy =  -0.180350937768E+04  energy without entropy=  -0.180350937768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5873: real time      0.5910
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1803.50937768 eV

  energy  without entropy=    -1803.50937768  energy(sigma->0) =    -1803.50937768
 
 d Force = 0.6279797E-01[ 0.120E-01, 0.114E+00]  d Energy = 0.6296179E-01-0.164E-03
 d Force = 0.1089976E+01[ 0.843E+00, 0.134E+01]  d Ewald  = 0.1089987E+01-0.113E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0846: 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     4.022559    0.971828
  FORCE total and by dimension   16.832550    3.192095
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.509378  see above
  kinetic energy EKIN   =        13.323470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  344.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185908 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1854: real time      0.2723
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135939.83 KBytes
  max/ min on nodes  :       7012.48       4338.23

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.7888: real time      8.9684


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9023: real time      2.9229
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0271: real time      3.0487

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.4547317E-01  (-0.1963731E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0243259 magnetization 

  free energy =  -0.180355482081E+04  energy without entropy=  -0.180355482081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0288: real time      1.0372
    ORTHCH:  cpu time      0.0855: real time      0.0859
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0522: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4720: real time      1.4834

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1800778E-02  (-0.1925421E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0263858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1831
  0.1831

  free energy =  -0.180355662159E+04  energy without entropy=  -0.180355662159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2015: real time      1.2105
    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      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6132: real time      1.6250

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3471467E-03  (-0.3617469E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0277317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8989
  0.8989  0.8989

  free energy =  -0.180355696874E+04  energy without entropy=  -0.180355696874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0816: real time      1.0892
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4407: real time      1.4507

 eigenvalue-minimisations  :  1458
 total energy-change (2. order) :-0.5116504E-05  (-0.8683366E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0277317 magnetization 

  free energy =  -0.180355697385E+04  energy without entropy=  -0.180355697385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5820: real time      0.5853
    FORCOR:  cpu time      0.1019: real time      0.1024
    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  =     -1803.55697385 eV

  energy  without entropy=    -1803.55697385  energy(sigma->0) =    -1803.55697385
 
 d Force = 0.4728091E-01[-0.288E-02, 0.974E-01]  d Energy = 0.4759617E-01-0.315E-03
 d Force = 0.9861342E+00[ 0.744E+00, 0.123E+01]  d Ewald  = 0.9861104E+00 0.238E-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     3.947052    0.975763
  FORCE total and by dimension   16.900709    3.495159
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.556974  see above
  kinetic energy EKIN   =        13.371001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185973 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1925: real time      0.2010
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135929.74 KBytes
  max/ min on nodes  :       7017.14       4336.36

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.8955: real time      9.0052


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.9338: real time      2.9556
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0595: real time      3.0822

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.3642907E-01  (-0.3470074E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0192110 magnetization 

  free energy =  -0.180359339780E+04  energy without entropy=  -0.180359339780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0896
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      1.0239: real time      1.0308
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0015
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4599: real time      1.4703

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.1145299E-02  (-0.2402444E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0224452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1709
  1.1709

  free energy =  -0.180359225250E+04  energy without entropy=  -0.180359225250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.7155: real time      1.7274
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1274: real time      2.1420

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.6215053E-03  (-0.8913697E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0274987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9995
  0.9995  0.9995

  free energy =  -0.180359287401E+04  energy without entropy=  -0.180359287401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      1.0284: real time      1.0356
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4342: real time      1.4439

 eigenvalue-minimisations  :  1492
 total energy-change (2. order) : 0.1012411E-03  (-0.9762547E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0268222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1996
  1.4067  1.4067  0.7853

  free energy =  -0.180359277277E+04  energy without entropy=  -0.180359277277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2400: real time      0.2420
  RMM-DIIS:  cpu time      0.9080: real time      0.9147
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.2764: real time      1.2858

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.6740310E-04  (-0.7047210E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0268222 magnetization 

  free energy =  -0.180359284017E+04  energy without entropy=  -0.180359284017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5856
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1803.59284017 eV

  energy  without entropy=    -1803.59284017  energy(sigma->0) =    -1803.59284017
 
 d Force = 0.3574704E-01[-0.131E-01, 0.846E-01]  d Energy = 0.3586632E-01-0.119E-03
 d Force = 0.8935069E+00[ 0.660E+00, 0.113E+01]  d Ewald  = 0.8934573E+00 0.497E-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     3.959175    0.981990
  FORCE total and by dimension   17.008564    3.724657
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.592840  see above
  kinetic energy EKIN   =        13.407079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  346.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185761 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.011
    WAVPRE:  cpu time      0.1938: real time      0.2017
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135929.80 KBytes
  max/ min on nodes  :       7017.91       4336.73

    ORTHCH:  cpu time      0.2686: real time      0.2704
     LOOP+:  cpu time     10.7609: real time     10.8493


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.1178: real time      3.1407
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0585: real time      0.0588
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.2516: real time      3.2755

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.2872872E-01  (-0.3622841E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0356518 magnetization 

  free energy =  -0.180362150148E+04  energy without entropy=  -0.180362150148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2450: real time      0.2466
  RMM-DIIS:  cpu time      1.0707: real time      1.0781
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0534: real time      0.0536
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5025: real time      1.5127

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1401155E-03  (-0.2451151E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0322329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1937
  1.1937

  free energy =  -0.180362164160E+04  energy without entropy=  -0.180362164160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2365: real time      0.2381
  RMM-DIIS:  cpu time      1.2005: real time      1.2092
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6189: real time      1.6302

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.5086420E-03  (-0.8712912E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0271165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9476
  0.9476  0.9476

  free energy =  -0.180362215024E+04  energy without entropy=  -0.180362215024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.0265: real time      1.0336
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3898: real time      1.3993

 eigenvalue-minimisations  :  1492
 total energy-change (2. order) : 0.7515901E-04  (-0.9211956E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0271165 magnetization 

  free energy =  -0.180362207508E+04  energy without entropy=  -0.180362207508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.6481: real time      0.6517
    FORCOR:  cpu time      0.1007: real time      0.1013
    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  =     -1803.62207508 eV

  energy  without entropy=    -1803.62207508  energy(sigma->0) =    -1803.62207508
 
 d Force = 0.2924069E-01[-0.185E-01, 0.770E-01]  d Energy = 0.2923491E-01 0.578E-05
 d Force = 0.8213803E+00[ 0.597E+00, 0.105E+01]  d Ewald  = 0.8213051E+00 0.752E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0818


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.179482    0.990069
  FORCE total and by dimension   17.148502    3.880808
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.622075  see above
  kinetic energy EKIN   =        13.436719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  347.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185356 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.1918: real time      0.2127
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135941.45 KBytes
  max/ min on nodes  :       7017.35       4335.09

    ORTHCH:  cpu time      0.2274: real time      0.2292
     LOOP+:  cpu time      9.1790: real time      9.2689


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7595: real time      2.7797
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8848: real time      2.9060

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2682364E-01  (-0.2799950E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0290419 magnetization 

  free energy =  -0.180364897388E+04  energy without entropy=  -0.180364897388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2647: real time      0.2664
  RMM-DIIS:  cpu time      1.1056: real time      1.1128
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: 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      1.5505: real time      1.5609

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1717959E-02  (-0.1924307E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0283451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  0.7597

  free energy =  -0.180365069184E+04  energy without entropy=  -0.180365069184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2312: real time      0.2347
  RMM-DIIS:  cpu time      1.2140: real time      1.2233
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6265: real time      1.6406

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4412048E-03  (-0.4403654E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0281919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0179
  1.0179  1.0179

  free energy =  -0.180365113305E+04  energy without entropy=  -0.180365113305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8462: real time      0.8524
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2057: real time      1.2143

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3929972E-04  (-0.5047140E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0281919 magnetization 

  free energy =  -0.180365117235E+04  energy without entropy=  -0.180365117235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6407: real time      0.6444
    FORCOR:  cpu time      0.1014: real time      0.1019
    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  =     -1803.65117235 eV

  energy  without entropy=    -1803.65117235  energy(sigma->0) =    -1803.65117235
 
 d Force = 0.2898014E-01[-0.168E-01, 0.748E-01]  d Energy = 0.2909726E-01-0.117E-03
 d Force = 0.7769038E+00[ 0.563E+00, 0.991E+00]  d Ewald  = 0.7768229E+00 0.809E-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     4.309640    0.998674
  FORCE total and by dimension   17.297549    3.942845
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.651172  see above
  kinetic energy EKIN   =        13.466103
  kin. lattice  EKIN_LAT=         0.000000  (temperature  348.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185069 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.1946: real time      0.2015
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135937.66 KBytes
  max/ min on nodes  :       7016.78       4332.80

    ORTHCH:  cpu time      0.2283: real time      0.2297
     LOOP+:  cpu time      8.6764: real time      8.7483


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8727: real time      2.8933
       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      2.9976: real time      3.0190

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.3362855E-01  (-0.2411512E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0276237 magnetization 

  free energy =  -0.180368476159E+04  energy without entropy=  -0.180368476159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2827: real time      0.2849
  RMM-DIIS:  cpu time      1.0266: real time      1.0341
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4913: real time      1.5021

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1505590E-02  (-0.1995509E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0280121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8141
  0.8141

  free energy =  -0.180368626718E+04  energy without entropy=  -0.180368626718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.2149: real time      1.2238
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6420

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4151016E-03  (-0.4566408E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0287058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0810
  1.0810  1.0810

  free energy =  -0.180368668228E+04  energy without entropy=  -0.180368668228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2324: real time      0.2339
  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      1.2260: real time      1.2348

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2616400E-04  (-0.5555123E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0287058 magnetization 

  free energy =  -0.180368670845E+04  energy without entropy=  -0.180368670845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0487
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5853: real time      0.5888
    FORCOR:  cpu time      0.1005: real time      0.1011
    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  =     -1803.68670845 eV

  energy  without entropy=    -1803.68670845  energy(sigma->0) =    -1803.68670845
 
 d Force = 0.3541866E-01[-0.890E-02, 0.797E-01]  d Energy = 0.3553610E-01-0.117E-03
 d Force = 0.7634826E+00[ 0.561E+00, 0.966E+00]  d Ewald  = 0.7634089E+00 0.736E-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     4.355059    1.006945
  FORCE total and by dimension   17.440792    3.905129
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.686708  see above
  kinetic energy EKIN   =        13.501903
  kin. lattice  EKIN_LAT=         0.000000  (temperature  349.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.184805 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.1940: real time      0.2015
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135928.79 KBytes
  max/ min on nodes  :       7016.35       4329.66

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6900: real time      8.7799


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8838: real time      2.9039
       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      3.0075: real time      3.0284

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4589414E-01  (-0.2475637E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0302291 magnetization 

  free energy =  -0.180373257642E+04  energy without entropy=  -0.180373257642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0854
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.1010: real time      1.1091
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5376: real time      1.5483

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1582649E-02  (-0.1678648E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0295358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181

  free energy =  -0.180373415907E+04  energy without entropy=  -0.180373415907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.1990: real time      1.2077
    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      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6113: real time      1.6225

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3389805E-03  (-0.3374380E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0291992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8248
  0.8248  0.8248

  free energy =  -0.180373449805E+04  energy without entropy=  -0.180373449805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      0.8289: real time      0.8351
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1884: real time      1.1970

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2702576E-04  (-0.4252313E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0291992 magnetization 

  free energy =  -0.180373452507E+04  energy without entropy=  -0.180373452507E+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      0.5817: real time      0.5850
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1803.73452507 eV

  energy  without entropy=    -1803.73452507  energy(sigma->0) =    -1803.73452507
 
 d Force = 0.4769482E-01[ 0.471E-02, 0.907E-01]  d Energy = 0.4781663E-01-0.122E-03
 d Force = 0.7827347E+00[ 0.590E+00, 0.975E+00]  d Ewald  = 0.7826822E+00 0.525E-04


--------------------------------------------------------------------------------------------------------


    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     4.316119    1.013771
  FORCE total and by dimension   17.559021    3.763979
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.734525  see above
  kinetic energy EKIN   =        13.549907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.184618 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.011
    WAVPRE:  cpu time      0.1959: real time      0.2023
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135922.94 KBytes
  max/ min on nodes  :       7017.93       4328.84

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      8.6950: real time      8.7627


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8129: real time      2.8330
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9376: real time      2.9586

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6298724E-01  (-0.1937934E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0306670 magnetization 

  free energy =  -0.180379748529E+04  energy without entropy=  -0.180379748529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.1001
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0227: real time      1.0302
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4728: real time      1.4830

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1518531E-02  (-0.1611579E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0297527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.6568

  free energy =  -0.180379900382E+04  energy without entropy=  -0.180379900382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      1.2048: real time      1.2134
    ORTHCH:  cpu time      0.0571: real time      0.0575
       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      1.6156: real time      1.6279

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3554223E-03  (-0.3570972E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0291586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  0.7671  0.7671

  free energy =  -0.180379935924E+04  energy without entropy=  -0.180379935924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2349: real time      0.2364
  RMM-DIIS:  cpu time      0.8271: real time      0.8330
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1897: real time      1.1981

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.2468145E-04  (-0.4055076E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0291586 magnetization 

  free energy =  -0.180379938392E+04  energy without entropy=  -0.180379938392E+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      0.5870: real time      0.5903
    FORCOR:  cpu time      0.1026: real time      0.1031
    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  =     -1803.79938392 eV

  energy  without entropy=    -1803.79938392  energy(sigma->0) =    -1803.79938392
 
 d Force = 0.6475186E-01[ 0.227E-01, 0.107E+00]  d Energy = 0.6485885E-01-0.107E-03
 d Force = 0.8327845E+00[ 0.649E+00, 0.102E+01]  d Ewald  = 0.8327578E+00 0.267E-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     4.208600    1.018724
  FORCE total and by dimension   17.644819    3.528316
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.799384  see above
  kinetic energy EKIN   =        13.614880
  kin. lattice  EKIN_LAT=         0.000000  (temperature  352.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.184504 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.1948: real time      0.2018
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135929.54 KBytes
  max/ min on nodes  :       7017.27       4327.99

    ORTHCH:  cpu time      0.2254: real time      0.2266
     LOOP+:  cpu time      8.5713: real time      8.6411


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8704: real time      2.8912
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9944: real time      3.0163

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8321607E-01  (-0.2348850E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0296344 magnetization 

  free energy =  -0.180388257532E+04  energy without entropy=  -0.180388257532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0759
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2312: real time      0.2330
  RMM-DIIS:  cpu time      1.0191: real time      1.0263
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4467: real time      1.4571

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1683531E-02  (-0.1744616E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0290389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.180388425885E+04  energy without entropy=  -0.180388425885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.2118: real time      1.2208
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6224: real time      1.6342

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4093104E-03  (-0.4050448E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0286310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  0.7591  0.7591

  free energy =  -0.180388466816E+04  energy without entropy=  -0.180388466816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8615: real time      0.8713
    ORTHCH:  cpu time      0.0736: real time      0.0740
       DOS:  cpu time      0.0083: real time      0.0084
    --------------------------------------------
      LOOP:  cpu time      1.2436: real time      1.2558

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.3354922E-04  (-0.4469597E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0286310 magnetization 

  free energy =  -0.180388470171E+04  energy without entropy=  -0.180388470171E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6064: real time      0.6106
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1803.88470171 eV

  energy  without entropy=    -1803.88470171  energy(sigma->0) =    -1803.88470171
 
 d Force = 0.8509192E-01[ 0.436E-01, 0.127E+00]  d Energy = 0.8531778E-01-0.226E-03
 d Force = 0.9098920E+00[ 0.733E+00, 0.109E+01]  d Ewald  = 0.9098866E+00 0.547E-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     4.050197    1.021348
  FORCE total and by dimension   17.690269    3.208627
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.884702  see above
  kinetic energy EKIN   =        13.700086
  kin. lattice  EKIN_LAT=         0.000000  (temperature  354.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.184615 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   348.345
 mean temperature <T/S>/<1/S>  :   348.345

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.1974: real time      0.2106
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135930.12 KBytes
  max/ min on nodes  :       7017.38       4325.39

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.6775: real time      8.7578


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0583
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7412: real time      2.7618
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0631: real time      0.0634
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8763: real time      2.8979

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1051726E+00  (-0.2451283E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0285070 magnetization 

  free energy =  -0.180398984073E+04  energy without entropy=  -0.180398984073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1008: real time      0.1015
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2716: real time      0.2739
  RMM-DIIS:  cpu time      1.1591: real time      1.1695
    ORTHCH:  cpu time      0.0633: real time      0.0637
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0657: real time      0.0665
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6762: real time      1.6909

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1532015E-02  (-0.1581251E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0280633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6627
  0.6627

  free energy =  -0.180399137274E+04  energy without entropy=  -0.180399137274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0644
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2730: real time      0.2752
  RMM-DIIS:  cpu time      1.3583: real time      1.3702
    ORTHCH:  cpu time      0.0620: real time      0.0623
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0629: real time      0.0633
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8369: real time      1.8525

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3281218E-03  (-0.3273477E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0277919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7382
  0.7382  0.7382

  free energy =  -0.180399170086E+04  energy without entropy=  -0.180399170086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0877
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2698: real time      0.2716
  RMM-DIIS:  cpu time      0.9407: real time      0.9478
    ORTHCH:  cpu time      0.0932: real time      0.0940
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.3852: real time      1.4166

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.3014773E-04  (-0.4096159E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0277919 magnetization 

  free energy =  -0.180399173101E+04  energy without entropy=  -0.180399173101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1010: real time      0.1015
    FORLOC:  cpu time      0.0522: real time      0.0527
    FORNL :  cpu time      0.6872: real time      0.6923
    FORCOR:  cpu time      0.1153: real time      0.1162
    FORHAR:  cpu time      0.0590: real time      0.0592
    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  =     -1803.99173101 eV

  energy  without entropy=    -1803.99173101  energy(sigma->0) =    -1803.99173101
 
 d Force = 0.1068108E+00[ 0.653E-01, 0.148E+00]  d Energy = 0.1070293E+00-0.219E-03
 d Force = 0.1008435E+01[ 0.836E+00, 0.118E+01]  d Ewald  = 0.1008453E+01-0.180E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0853: 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     3.868528    1.021561
  FORCE total and by dimension   17.693957    2.824388
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.991731  see above
  kinetic energy EKIN   =        13.806912
  kin. lattice  EKIN_LAT=         0.000000  (temperature  357.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.184819 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2180: real time      0.2267
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135928.71 KBytes
  max/ min on nodes  :       7020.13       4324.93

    ORTHCH:  cpu time      0.2612: real time      0.2632
     LOOP+:  cpu time      9.3887: real time      9.4957


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0138: real time      0.0142
     EDDAV:  cpu time      3.1624: real time      3.1926
       DOS:  cpu time      0.0014: real time      0.0017
    CHARGE:  cpu time      0.0653: real time      0.0657
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.3083: real time      3.3403

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1267598E+00  (-0.1754365E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0272372 magnetization 

  free energy =  -0.180411846063E+04  energy without entropy=  -0.180411846063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0643
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2719: real time      0.2749
  RMM-DIIS:  cpu time      1.1572: real time      1.1673
    ORTHCH:  cpu time      0.0645: real time      0.0653
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0635: real time      0.0639
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6365: real time      1.6513

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1407555E-02  (-0.1445888E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0268844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465

  free energy =  -0.180411986819E+04  energy without entropy=  -0.180411986819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0640
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.2732: real time      0.2757
  RMM-DIIS:  cpu time      1.3671: real time      1.3795
    ORTHCH:  cpu time      0.0661: real time      0.0673
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0656: real time      0.0660
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8517: real time      1.8688

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3385825E-03  (-0.3396055E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0266547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6987
  0.6987  0.6987

  free energy =  -0.180412020677E+04  energy without entropy=  -0.180412020677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0641
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.2849: real time      0.2872
  RMM-DIIS:  cpu time      0.9063: real time      0.9149
    ORTHCH:  cpu time      0.0660: real time      0.0664
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3355: real time      1.3478

 eigenvalue-minimisations  :  1121
 total energy-change (2. order) :-0.2681424E-04  (-0.3695850E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0266547 magnetization 

  free energy =  -0.180412023358E+04  energy without entropy=  -0.180412023358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0648: real time      0.0652
    FORLOC:  cpu time      0.0465: real time      0.0470
    FORNL :  cpu time      0.6932: real time      0.6985
    FORCOR:  cpu time      0.1162: real time      0.1171
    FORHAR:  cpu time      0.0593: real time      0.0595
    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  =     -1804.12023358 eV

  energy  without entropy=    -1804.12023358  energy(sigma->0) =    -1804.12023358
 
 d Force = 0.1282426E+00[ 0.864E-01, 0.170E+00]  d Energy = 0.1285026E+00-0.260E-03
 d Force = 0.1122241E+01[ 0.952E+00, 0.129E+01]  d Ewald  = 0.1122277E+01-0.362E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0837: 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     3.688212    1.019544
  FORCE total and by dimension   17.659021    2.635218
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.120234  see above
  kinetic energy EKIN   =        13.935077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  360.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185156 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.2100: real time      0.2462
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135932.57 KBytes
  max/ min on nodes  :       7019.95       4323.66

    ORTHCH:  cpu time      0.2618: real time      0.2637
     LOOP+:  cpu time      9.7025: real time      9.8300


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0644
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time      3.2678: real time      3.3000
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0653: real time      0.0657
    MIXING:  cpu time      0.0015: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.4140: real time      3.4479

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1466827E+00  (-0.1998940E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0254273 magnetization 

  free energy =  -0.180426688946E+04  energy without entropy=  -0.180426688946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0645
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2729: real time      0.2753
  RMM-DIIS:  cpu time      1.2234: real time      1.2344
    ORTHCH:  cpu time      0.0654: real time      0.0661
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0656: real time      0.0659
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7071: real time      1.7223

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1425099E-02  (-0.1472300E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0251528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5892
  0.5892

  free energy =  -0.180426831456E+04  energy without entropy=  -0.180426831456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0640
    SETDIJ:  cpu time      0.0144: real time      0.0146
    EDDIAG:  cpu time      0.2753: real time      0.2772
  RMM-DIIS:  cpu time      1.3537: real time      1.3634
    ORTHCH:  cpu time      0.0613: real time      0.0618
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0598: real time      0.0601
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8302: real time      1.8433

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3059302E-03  (-0.3073380E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0249535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6379
  0.6379  0.6379

  free energy =  -0.180426862049E+04  energy without entropy=  -0.180426862049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0630
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2598: real time      0.2616
  RMM-DIIS:  cpu time      0.8684: real time      0.8745
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2635: real time      1.2724

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.2337972E-04  (-0.3568371E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0249535 magnetization 

  free energy =  -0.180426864387E+04  energy without entropy=  -0.180426864387E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0409: real time      0.0411
    FORNL :  cpu time      0.6194: real time      0.6231
    FORCOR:  cpu time      0.1578: real time      0.1590
    FORHAR:  cpu time      0.0539: 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  =     -1804.26864387 eV

  energy  without entropy=    -1804.26864387  energy(sigma->0) =    -1804.26864387
 
 d Force = 0.1481825E+00[ 0.106E+00, 0.191E+00]  d Energy = 0.1484103E+00-0.228E-03
 d Force = 0.1244789E+01[ 0.108E+01, 0.141E+01]  d Ewald  = 0.1244843E+01-0.531E-04


--------------------------------------------------------------------------------------------------------


    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     3.742394    1.015741
  FORCE total and by dimension   17.593157    2.745465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.268644  see above
  kinetic energy EKIN   =        14.083115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  364.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.185529 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.992
    WAVPRE:  cpu time      0.1998: real time      0.2076
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135939.64 KBytes
  max/ min on nodes  :       7019.93       4321.88

    ORTHCH:  cpu time      0.2352: real time      0.2366
     LOOP+:  cpu time      9.6885: real time      9.7807


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0618
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8307: real time      2.8525
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9588: real time      2.9816

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1638039E+00  (-0.1652357E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0228159 magnetization 

  free energy =  -0.180443242435E+04  energy without entropy=  -0.180443242435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0220: real time      1.0296
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4366: real time      1.4468

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1531036E-02  (-0.1567605E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0229669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4634
  0.4634

  free energy =  -0.180443395539E+04  energy without entropy=  -0.180443395539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.2135: real time      1.2224
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6265: real time      1.6393

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3943955E-03  (-0.3980374E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0230858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5873
  0.5873  0.5873

  free energy =  -0.180443434979E+04  energy without entropy=  -0.180443434979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      0.8421: real time      0.8489
    ORTHCH:  cpu time      0.0576: real time      0.0581
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2058: real time      1.2152

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2437300E-04  (-0.3821785E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0230858 magnetization 

  free energy =  -0.180443437416E+04  energy without entropy=  -0.180443437416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5839: real time      0.5878
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1804.43437416 eV

  energy  without entropy=    -1804.43437416  energy(sigma->0) =    -1804.43437416
 
 d Force = 0.1654048E+00[ 0.122E+00, 0.209E+00]  d Energy = 0.1657303E+00-0.326E-03
 d Force = 0.1370092E+01[ 0.120E+01, 0.154E+01]  d Ewald  = 0.1370153E+01-0.610E-04


--------------------------------------------------------------------------------------------------------


    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     3.726948    1.010367
  FORCE total and by dimension   17.500075    2.865112
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.434374  see above
  kinetic energy EKIN   =        14.248325
  kin. lattice  EKIN_LAT=         0.000000  (temperature  368.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.186049 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.1917: real time      0.2046
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.11 KBytes
  max/ min on nodes  :       7020.05       4321.73

    ORTHCH:  cpu time      0.2439: real time      0.2455
     LOOP+:  cpu time      8.5900: real time      8.6905


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0850
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8187: real time      2.8393
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9671: real time      2.9886

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1775141E+00  (-0.2347137E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0209765 magnetization 

  free energy =  -0.180461186390E+04  energy without entropy=  -0.180461186390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0906
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0183: real time      1.0261
    ORTHCH:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4627: real time      1.4732

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1538143E-02  (-0.1599333E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0208564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4726
  0.4726

  free energy =  -0.180461340204E+04  energy without entropy=  -0.180461340204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.2269: real time      1.2370
    ORTHCH:  cpu time      0.0643: real time      0.0647
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0668: real time      0.0673
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6612: real time      1.6745

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3640731E-03  (-0.3691774E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0207918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7193
  0.7193  0.7193

  free energy =  -0.180461376612E+04  energy without entropy=  -0.180461376612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0668
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2776: real time      0.2798
  RMM-DIIS:  cpu time      0.9335: real time      0.9408
    ORTHCH:  cpu time      0.0801: real time      0.0806
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3717: real time      1.3826

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.1787600E-04  (-0.4300338E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0207918 magnetization 

  free energy =  -0.180461378399E+04  energy without entropy=  -0.180461378399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0627: real time      0.0631
    FORLOC:  cpu time      0.0451: real time      0.0452
    FORNL :  cpu time      0.6611: real time      0.6653
    FORCOR:  cpu time      0.1109: real time      0.1113
    FORHAR:  cpu time      0.0561: 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  =     -1804.61378399 eV

  energy  without entropy=    -1804.61378399  energy(sigma->0) =    -1804.61378399
 
 d Force = 0.1790853E+00[ 0.135E+00, 0.223E+00]  d Energy = 0.1794098E+00-0.325E-03
 d Force = 0.1493143E+01[ 0.132E+01, 0.167E+01]  d Ewald  = 0.1493206E+01-0.628E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0818


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.633997    1.003830
  FORCE total and by dimension   17.386841    3.005616
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.613784  see above
  kinetic energy EKIN   =        14.427187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.186597 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.988
    WAVPRE:  cpu time      0.2046: real time      0.2118
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135946.69 KBytes
  max/ min on nodes  :       7018.41       4319.80

    ORTHCH:  cpu time      0.2520: real time      0.2536
     LOOP+:  cpu time      8.9689: real time      9.0451


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time      2.8919: real time      2.9134
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0195: real time      3.0420

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1872913E+00  (-0.2272763E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0180926 magnetization 

  free energy =  -0.180480105742E+04  energy without entropy=  -0.180480105742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1332: real time      0.1348
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0305: real time      1.0383
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5170: real time      1.5286

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1546402E-02  (-0.1604894E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0182659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5415
  0.5415

  free energy =  -0.180480260382E+04  energy without entropy=  -0.180480260382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2865: real time      0.2880
  RMM-DIIS:  cpu time      1.1958: real time      1.2045
    ORTHCH:  cpu time      0.0560: real time      0.0562
       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      1.6637: real time      1.6750

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3342554E-03  (-0.3368312E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0183116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7434
  0.7434  0.7434

  free energy =  -0.180480293807E+04  energy without entropy=  -0.180480293807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8794: real time      0.8888
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2365: real time      1.2483

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2245620E-04  (-0.4152710E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0183116 magnetization 

  free energy =  -0.180480296053E+04  energy without entropy=  -0.180480296053E+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      0.5847: real time      0.5881
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0510: real time      0.0604
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.80296053 eV

  energy  without entropy=    -1804.80296053  energy(sigma->0) =    -1804.80296053
 
 d Force = 0.1889076E+00[ 0.143E+00, 0.234E+00]  d Energy = 0.1891765E+00-0.269E-03
 d Force = 0.1609692E+01[ 0.143E+01, 0.179E+01]  d Ewald  = 0.1609752E+01-0.605E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: 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     3.473235    0.996695
  FORCE total and by dimension   17.263270    3.141259
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.802961  see above
  kinetic energy EKIN   =        14.615866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  378.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.187094 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1869: real time      0.2175
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135934.06 KBytes
  max/ min on nodes  :       7017.29       4320.16

    ORTHCH:  cpu time      0.2242: real time      0.2259
     LOOP+:  cpu time      8.7800: real time      8.9050


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8097: real time      2.8299
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9353: real time      2.9564

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1932288E+00  (-0.1977323E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0154536 magnetization 

  free energy =  -0.180499616690E+04  energy without entropy=  -0.180499616690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0238: real time      1.0311
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4354: real time      1.4452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1518727E-02  (-0.1566847E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0155826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  0.6536

  free energy =  -0.180499768563E+04  energy without entropy=  -0.180499768563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2309
  RMM-DIIS:  cpu time      1.2013: real time      1.2097
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6113: real time      1.6240

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3137947E-03  (-0.3159962E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0156267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905  0.6905

  free energy =  -0.180499799942E+04  energy without entropy=  -0.180499799942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      0.8185: real time      0.8243
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1774: real time      1.1856

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.2738526E-04  (-0.3849412E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0156267 magnetization 

  free energy =  -0.180499802681E+04  energy without entropy=  -0.180499802681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5858
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1804.99802681 eV

  energy  without entropy=    -1804.99802681  energy(sigma->0) =    -1804.99802681
 
 d Force = 0.1948191E+00[ 0.148E+00, 0.241E+00]  d Energy = 0.1950663E+00-0.247E-03
 d Force = 0.1716818E+01[ 0.153E+01, 0.190E+01]  d Ewald  = 0.1716882E+01-0.637E-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     3.380946    0.989284
  FORCE total and by dimension   17.134898    3.260889
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.998027  see above
  kinetic energy EKIN   =        14.810466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.187561 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1936: real time      0.2002
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135926.52 KBytes
  max/ min on nodes  :       7015.95       4320.18

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.5301: real time      8.5986


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8630: real time      2.8849
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9871: real time      3.0099

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1952197E+00  (-0.1773459E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0124318 magnetization 

  free energy =  -0.180519321916E+04  energy without entropy=  -0.180519321916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0627
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.1076: real time      1.1152
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5163: real time      1.5306

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1802869E-02  (-0.1858546E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0127311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044

  free energy =  -0.180519502203E+04  energy without entropy=  -0.180519502203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      2.1820: real time      2.1936
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.5936: real time      2.6078

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4543919E-03  (-0.4548690E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0129337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120  0.6120

  free energy =  -0.180519547642E+04  energy without entropy=  -0.180519547642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   4)  ---------------------------------------


    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      0.8265: real time      0.8330
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1840: real time      1.1928

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.3705680E-04  (-0.4509653E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0129337 magnetization 

  free energy =  -0.180519551348E+04  energy without entropy=  -0.180519551348E+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      0.5817: real time      0.5853
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1805.19551348 eV

  energy  without entropy=    -1805.19551348  energy(sigma->0) =    -1805.19551348
 
 d Force = 0.1971145E+00[ 0.150E+00, 0.244E+00]  d Energy = 0.1974867E+00-0.372E-03
 d Force = 0.1812707E+01[ 0.162E+01, 0.200E+01]  d Ewald  = 0.1812774E+01-0.669E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.1045


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.446776    0.981932
  FORCE total and by dimension   17.007555    3.363388
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.195513  see above
  kinetic energy EKIN   =        15.007384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.188129 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.1873: real time      0.2155
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135914.77 KBytes
  max/ min on nodes  :       7015.39       4318.98

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      9.6191: real time      9.7447


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8362: real time      2.8563
       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      2.9610: real time      2.9819

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1945811E+00  (-0.2164175E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0098983 magnetization 

  free energy =  -0.180539005756E+04  energy without entropy=  -0.180539005756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0247: real time      1.0325
    ORTHCH:  cpu time      0.0577: real time      0.0580
       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      1.4379: real time      1.4484

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1708514E-02  (-0.1760738E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0100469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5953
  0.5953

  free energy =  -0.180539176608E+04  energy without entropy=  -0.180539176608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      1.2516: real time      1.2606
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6611: real time      1.6729

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3999347E-03  (-0.4052921E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0101092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5574
  0.5574  0.5574

  free energy =  -0.180539216601E+04  energy without entropy=  -0.180539216601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8233: real time      0.8300
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1813: real time      1.1904

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.3131167E-04  (-0.4334375E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0101092 magnetization 

  free energy =  -0.180539219732E+04  energy without entropy=  -0.180539219732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5844: real time      0.5877
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1805.39219732 eV

  energy  without entropy=    -1805.39219732  energy(sigma->0) =    -1805.39219732
 
 d Force = 0.1963008E+00[ 0.148E+00, 0.244E+00]  d Energy = 0.1966838E+00-0.383E-03
 d Force = 0.1896484E+01[ 0.170E+01, 0.209E+01]  d Ewald  = 0.1896559E+01-0.745E-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     3.538923    0.975108
  FORCE total and by dimension   16.889363    3.445939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.392197  see above
  kinetic energy EKIN   =        15.203523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.188675 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1952: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135915.27 KBytes
  max/ min on nodes  :       7017.27       4319.86

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5903: real time      8.6592


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8646: real time      2.8848
       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      2.9895: real time      3.0106

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1914036E+00  (-0.2195066E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0070603 magnetization 

  free energy =  -0.180558356964E+04  energy without entropy=  -0.180558356964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.0257: real time      1.0329
    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      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4386: real time      1.4483

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1603110E-02  (-0.1664721E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0072661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4826
  0.4826

  free energy =  -0.180558517275E+04  energy without entropy=  -0.180558517275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2669: real time      1.2756
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0812: real time      0.0845
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7100: real time      1.7245

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3504212E-03  (-0.3554309E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0073829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6665
  0.6665  0.6665

  free energy =  -0.180558552317E+04  energy without entropy=  -0.180558552317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8357: real time      0.8417
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.1945: real time      1.2028

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.1939563E-04  (-0.4117961E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0073829 magnetization 

  free energy =  -0.180558554256E+04  energy without entropy=  -0.180558554256E+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      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0494: 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  =     -1805.58554256 eV

  energy  without entropy=    -1805.58554256  energy(sigma->0) =    -1805.58554256
 
 d Force = 0.1929936E+00[ 0.144E+00, 0.242E+00]  d Energy = 0.1933452E+00-0.352E-03
 d Force = 0.1968369E+01[ 0.177E+01, 0.217E+01]  d Ewald  = 0.1968444E+01-0.747E-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     3.653402    0.969041
  FORCE total and by dimension   16.784282    3.509129
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.585543  see above
  kinetic energy EKIN   =        15.396396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.189146 eV

  maximum distance moved by ions :      0.22E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   376.554
 mean temperature <T/S>/<1/S>  :   376.554

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1962: real time      0.2324
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135914.08 KBytes
  max/ min on nodes  :       7015.05       4318.85

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.6809: real time      8.7842


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7571: real time      2.7766
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8829: real time      2.9033

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1862781E+00  (-0.1814651E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0045677 magnetization 

  free energy =  -0.180577180125E+04  energy without entropy=  -0.180577180125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0621
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      1.0213: real time      1.0282
    ORTHCH:  cpu time      0.0792: real time      0.0795
       DOS:  cpu time      0.0118: real time      0.0118
    CHARGE:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4778: real time      1.4885

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1464340E-02  (-0.1548217E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0046622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5042
  0.5042

  free energy =  -0.180577326559E+04  energy without entropy=  -0.180577326559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2326: real time      0.2345
  RMM-DIIS:  cpu time      1.2002: real time      1.2089
    ORTHCH:  cpu time      0.0567: real time      0.0569
       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      1.6141: real time      1.6256

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3083646E-03  (-0.3169439E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0046831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7486
  0.7486  0.7486

  free energy =  -0.180577357396E+04  energy without entropy=  -0.180577357396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2861: real time      0.2877
  RMM-DIIS:  cpu time      0.8308: real time      0.8365
    ORTHCH:  cpu time      0.0553: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2450: real time      1.2533

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.1040113E-04  (-0.3977334E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0046831 magnetization 

  free energy =  -0.180577358436E+04  energy without entropy=  -0.180577358436E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5866: real time      0.5898
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1805.77358436 eV

  energy  without entropy=    -1805.77358436  energy(sigma->0) =    -1805.77358436
 
 d Force = 0.1877934E+00[ 0.139E+00, 0.237E+00]  d Energy = 0.1880418E+00-0.248E-03
 d Force = 0.2029441E+01[ 0.182E+01, 0.224E+01]  d Ewald  = 0.2029528E+01-0.869E-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     3.787373    0.963881
  FORCE total and by dimension   16.694913    3.552805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.773584  see above
  kinetic energy EKIN   =        15.584112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.189472 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1933: real time      0.1992
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135911.67 KBytes
  max/ min on nodes  :       7014.84       4316.98

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5698: real time      8.6367


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7253: real time      2.7455
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8491: real time      2.8702

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1798429E+00  (-0.1810822E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0018984 magnetization 

  free energy =  -0.180595341681E+04  energy without entropy=  -0.180595341681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0845
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.0161: real time      1.0234
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4493: real time      1.4594

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1479109E-02  (-0.1535187E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0020458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5623
  0.5623

  free energy =  -0.180595489592E+04  energy without entropy=  -0.180595489592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.2260: real time      1.2352
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6368: real time      1.6486

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.2995099E-03  (-0.3081506E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0021450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868  0.6868

  free energy =  -0.180595519543E+04  energy without entropy=  -0.180595519543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2334
  RMM-DIIS:  cpu time      0.8172: real time      0.8231
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1762: real time      1.1850

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.1897355E-04  (-0.3823809E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.0021450 magnetization 

  free energy =  -0.180595521440E+04  energy without entropy=  -0.180595521440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5810: real time      0.5844
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1805.95521440 eV

  energy  without entropy=    -1805.95521440  energy(sigma->0) =    -1805.95521440
 
 d Force = 0.1813131E+00[ 0.132E+00, 0.231E+00]  d Energy = 0.1816300E+00-0.317E-03
 d Force = 0.2081279E+01[ 0.187E+01, 0.229E+01]  d Ewald  = 0.2081377E+01-0.980E-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     3.940127    0.959810
  FORCE total and by dimension   16.624397    3.579958
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.955214  see above
  kinetic energy EKIN   =        15.765397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  407.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.189817 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1881: real time      0.2327
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135906.50 KBytes
  max/ min on nodes  :       7015.80       4316.56

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      8.4493: real time      8.5564


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.1601: real time      3.1858
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0590: real time      0.0593
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2915: real time      3.3182

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1727317E+00  (-0.1477423E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9995007 magnetization 

  free energy =  -0.180612792715E+04  energy without entropy=  -0.180612792715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0894
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2516: real time      0.2532
  RMM-DIIS:  cpu time      1.0659: real time      1.0737
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0551: real time      0.0553
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5346: real time      1.5462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1547472E-02  (-0.1605412E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9995950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  0.6882

  free energy =  -0.180612947462E+04  energy without entropy=  -0.180612947462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2367: real time      0.2383
  RMM-DIIS:  cpu time      1.2892: real time      1.2984
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7095: real time      1.7215

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3764868E-03  (-0.3835681E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9997226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597  0.6597

  free energy =  -0.180612985110E+04  energy without entropy=  -0.180612985110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2342: real time      0.2357
  RMM-DIIS:  cpu time      0.8227: real time      0.8286
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1865: real time      1.1946

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.2497688E-04  (-0.3889648E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9997226 magnetization 

  free energy =  -0.180612987608E+04  energy without entropy=  -0.180612987608E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5894: real time      0.5930
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1806.12987608 eV

  energy  without entropy=    -1806.12987608  energy(sigma->0) =    -1806.12987608
 
 d Force = 0.1743024E+00[ 0.125E+00, 0.224E+00]  d Energy = 0.1746617E+00-0.359E-03
 d Force = 0.2126008E+01[ 0.191E+01, 0.234E+01]  d Ewald  = 0.2126108E+01-0.995E-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     4.103650    0.957148
  FORCE total and by dimension   16.578290    3.589406
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.129876  see above
  kinetic energy EKIN   =        15.939720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.190156 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.1913: real time      0.2300
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135903.27 KBytes
  max/ min on nodes  :       7018.07       4315.06

    ORTHCH:  cpu time      0.2280: real time      0.2294
     LOOP+:  cpu time      9.0763: real time      9.1840


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9102: real time      2.9314
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0349: real time      3.0569

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1658203E+00  (-0.2110460E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9973286 magnetization 

  free energy =  -0.180629567136E+04  energy without entropy=  -0.180629567136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0219: real time      1.0291
    ORTHCH:  cpu time      0.0563: real time      0.0567
       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      1.4366: real time      1.4469

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1629480E-02  (-0.1704605E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9973185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7164
  0.7164

  free energy =  -0.180629730084E+04  energy without entropy=  -0.180629730084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2085: real time      1.2172
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.6239: real time      1.6352

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3813107E-03  (-0.3856090E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9973899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6046
  0.6046  0.6046

  free energy =  -0.180629768215E+04  energy without entropy=  -0.180629768215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0864
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      0.8183: real time      0.8243
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2042: real time      1.2127

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.3071572E-04  (-0.4196081E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9973899 magnetization 

  free energy =  -0.180629771287E+04  energy without entropy=  -0.180629771287E+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      0.5837: real time      0.5871
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1806.29771287 eV

  energy  without entropy=    -1806.29771287  energy(sigma->0) =    -1806.29771287
 
 d Force = 0.1674551E+00[ 0.118E+00, 0.217E+00]  d Energy = 0.1678368E+00-0.382E-03
 d Force = 0.2165781E+01[ 0.195E+01, 0.239E+01]  d Ewald  = 0.2165893E+01-0.112E-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     4.271320    0.955829
  FORCE total and by dimension   16.555444    3.583221
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.297713  see above
  kinetic energy EKIN   =        16.107242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.190471 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.005
    WAVPRE:  cpu time      0.1985: real time      0.2051
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135910.53 KBytes
  max/ min on nodes  :       7017.09       4316.55

    ORTHCH:  cpu time      0.2271: real time      0.2284
     LOOP+:  cpu time      8.6555: real time      8.7246


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9879: real time      3.0089
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1101: real time      3.1320

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1600387E+00  (-0.2381404E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9950982 magnetization 

  free energy =  -0.180645772089E+04  energy without entropy=  -0.180645772089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0647
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2335: real time      0.2349
  RMM-DIIS:  cpu time      1.0219: real time      1.0299
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.4381: real time      1.4528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1608875E-02  (-0.1670387E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9951783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5767
  0.5767

  free energy =  -0.180645932976E+04  energy without entropy=  -0.180645932976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.1979: real time      1.2068
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6109: real time      1.6228

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3686507E-03  (-0.3746686E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9952518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5885
  0.5885  0.5885

  free energy =  -0.180645969841E+04  energy without entropy=  -0.180645969841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2324
  RMM-DIIS:  cpu time      0.8383: real time      0.8449
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1969: real time      1.2059

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.2510176E-04  (-0.4191832E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9952518 magnetization 

  free energy =  -0.180645972351E+04  energy without entropy=  -0.180645972351E+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      0.5843: real time      0.5879
    FORCOR:  cpu time      0.1022: real time      0.1026
    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  =     -1806.45972351 eV

  energy  without entropy=    -1806.45972351  energy(sigma->0) =    -1806.45972351
 
 d Force = 0.1615830E+00[ 0.113E+00, 0.210E+00]  d Energy = 0.1620106E+00-0.428E-03
 d Force = 0.2202657E+01[ 0.198E+01, 0.243E+01]  d Ewald  = 0.2202785E+01-0.128E-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     4.429708    0.955728
  FORCE total and by dimension   16.553688    3.562203
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.459724  see above
  kinetic energy EKIN   =        16.268929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.190795 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.1934: real time      0.2013
    FEWALD:  cpu time      0.0180: real time      0.0181

 real space projection operators:
  total allocation   :     135909.24 KBytes
  max/ min on nodes  :       7017.19       4317.27

    ORTHCH:  cpu time      0.2629: real time      0.2644
     LOOP+:  cpu time      8.7528: real time      8.8274


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7632: real time      2.7845
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8883: real time      2.9104

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1558527E+00  (-0.1710366E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9932778 magnetization 

  free energy =  -0.180661555109E+04  energy without entropy=  -0.180661555109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2360: real time      0.2376
  RMM-DIIS:  cpu time      1.0400: real time      1.0474
    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      0.0512
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4581: real time      1.4682

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1361712E-02  (-0.1455503E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9932005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5197
  0.5197

  free energy =  -0.180661691280E+04  energy without entropy=  -0.180661691280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0854
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2624: real time      0.2641
  RMM-DIIS:  cpu time      1.1983: real time      1.2074
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6664: real time      1.6784

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3129286E-03  (-0.3226695E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9931614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384  0.7384

  free energy =  -0.180661722573E+04  energy without entropy=  -0.180661722573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      0.8454: real time      0.8520
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2055: real time      1.2143

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.7176503E-05  (-0.4083815E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9931614 magnetization 

  free energy =  -0.180661723290E+04  energy without entropy=  -0.180661723290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1806.61723290 eV

  energy  without entropy=    -1806.61723290  energy(sigma->0) =    -1806.61723290
 
 d Force = 0.1571773E+00[ 0.109E+00, 0.206E+00]  d Energy = 0.1575094E+00-0.332E-03
 d Force = 0.2238039E+01[ 0.201E+01, 0.247E+01]  d Ewald  = 0.2238183E+01-0.144E-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     4.565094    0.956819
  FORCE total and by dimension   16.572590    3.526765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.617233  see above
  kinetic energy EKIN   =        16.426236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.190997 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
    WAVPRE:  cpu time      0.1868: real time      0.2239
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135904.97 KBytes
  max/ min on nodes  :       7015.99       4316.18

    ORTHCH:  cpu time      0.2738: real time      0.2756
     LOOP+:  cpu time      8.6033: real time      8.7043


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7941: real time      2.8141
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.9180: real time      2.9389

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1529551E+00  (-0.1379539E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9911057 magnetization 

  free energy =  -0.180677018081E+04  energy without entropy=  -0.180677018081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2330: real time      0.2348
  RMM-DIIS:  cpu time      1.0320: real time      1.0401
    ORTHCH:  cpu time      0.0793: real time      0.0800
       DOS:  cpu time      0.0208: real time      0.0209
    CHARGE:  cpu time      0.0782: real time      0.0787
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5176: real time      1.5293

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1440384E-02  (-0.1544252E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9912266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5417
  0.5417

  free energy =  -0.180677162119E+04  energy without entropy=  -0.180677162119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0651
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2799: real time      0.2824
  RMM-DIIS:  cpu time      1.3709: real time      1.3838
    ORTHCH:  cpu time      0.0639: real time      0.0644
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0651: real time      0.0658
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8600: real time      1.8775

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3785264E-03  (-0.3922973E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9913672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  0.7565  0.7565

  free energy =  -0.180677199972E+04  energy without entropy=  -0.180677199972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2745: real time      0.2767
  RMM-DIIS:  cpu time      0.9288: real time      0.9374
    ORTHCH:  cpu time      0.0629: real time      0.0633
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3441: real time      1.3559

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.1485787E-05  (-0.4265928E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9913672 magnetization 

  free energy =  -0.180677200121E+04  energy without entropy=  -0.180677200121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0635: real time      0.0643
    FORLOC:  cpu time      0.0462: real time      0.0464
    FORNL :  cpu time      0.6860: real time      0.6911
    FORCOR:  cpu time      0.1150: real time      0.1158
    FORHAR:  cpu time      0.0584: 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  =     -1806.77200121 eV

  energy  without entropy=    -1806.77200121  energy(sigma->0) =    -1806.77200121
 
 d Force = 0.1544944E+00[ 0.106E+00, 0.203E+00]  d Energy = 0.1547683E+00-0.274E-03
 d Force = 0.2272441E+01[ 0.204E+01, 0.250E+01]  d Ewald  = 0.2272612E+01-0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0947


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.661145    0.958709
  FORCE total and by dimension   16.605322    3.475621
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.772001  see above
  kinetic energy EKIN   =        16.580868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.191133 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.008
    WAVPRE:  cpu time      0.2148: real time      0.2230
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135905.37 KBytes
  max/ min on nodes  :       7015.97       4315.50

    ORTHCH:  cpu time      0.2573: real time      0.2593
     LOOP+:  cpu time      9.1980: real time      9.2913


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0639
    SETDIJ:  cpu time      0.0134: real time      0.0136
     EDDAV:  cpu time      3.1890: real time      3.2186
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0607: real time      0.0611
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.3298: real time      3.3609

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1520839E+00  (-0.2159984E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9889528 magnetization 

  free energy =  -0.180692408363E+04  energy without entropy=  -0.180692408363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0646
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.2613: real time      0.2631
  RMM-DIIS:  cpu time      1.0952: real time      1.1033
    ORTHCH:  cpu time      0.0903: real time      0.0910
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5834: real time      1.5956

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1497926E-02  (-0.1562173E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9893772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6098
  0.6098

  free energy =  -0.180692558155E+04  energy without entropy=  -0.180692558155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0319: real time      0.0323
    EDDIAG:  cpu time      0.2651: real time      0.2671
  RMM-DIIS:  cpu time      1.3388: real time      1.3516
    ORTHCH:  cpu time      0.0632: real time      0.0636
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0632: real time      0.0636
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8259: real time      1.8425

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3310775E-03  (-0.3398304E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9896636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7155
  0.7155  0.7155

  free energy =  -0.180692591263E+04  energy without entropy=  -0.180692591263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0626
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2674: real time      0.2696
  RMM-DIIS:  cpu time      0.9306: real time      0.9395
    ORTHCH:  cpu time      0.0636: real time      0.0640
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3379: real time      1.3503

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.1682855E-04  (-0.4123239E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9896636 magnetization 

  free energy =  -0.180692592946E+04  energy without entropy=  -0.180692592946E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0626: real time      0.0633
    FORLOC:  cpu time      0.0454: real time      0.0456
    FORNL :  cpu time      0.6822: real time      0.6874
    FORCOR:  cpu time      0.1137: real time      0.1144
    FORHAR:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.92592946 eV

  energy  without entropy=    -1806.92592946  energy(sigma->0) =    -1806.92592946
 
 d Force = 0.1535870E+00[ 0.106E+00, 0.201E+00]  d Energy = 0.1539283E+00-0.341E-03
 d Force = 0.2305056E+01[ 0.207E+01, 0.254E+01]  d Ewald  = 0.2305256E+01-0.201E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0860: 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     4.703849    0.960965
  FORCE total and by dimension   16.644409    3.407138
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.925929  see above
  kinetic energy EKIN   =        16.734587
  kin. lattice  EKIN_LAT=         0.000000  (temperature  432.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.191342 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.2057: real time      0.2349
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135905.09 KBytes
  max/ min on nodes  :       7017.39       4314.92

    ORTHCH:  cpu time      0.2569: real time      0.2588
     LOOP+:  cpu time      9.6214: real time      9.7448


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0646
    SETDIJ:  cpu time      0.0133: real time      0.0136
     EDDAV:  cpu time      3.2203: real time      3.2471
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.3597: real time      3.3877

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1523820E+00  (-0.2052731E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9875840 magnetization 

  free energy =  -0.180707829461E+04  energy without entropy=  -0.180707829461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0948
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2450: real time      0.2466
  RMM-DIIS:  cpu time      1.0691: real time      1.0773
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5341: real time      1.5452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1509009E-02  (-0.1580721E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9878566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7315
  0.7315

  free energy =  -0.180707980362E+04  energy without entropy=  -0.180707980362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2394: real time      0.2410
  RMM-DIIS:  cpu time      1.2253: real time      1.2347
    ORTHCH:  cpu time      0.0885: real time      0.0889
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6785: real time      1.6907

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3612349E-03  (-0.3676993E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9880808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6716
  0.6716  0.6716

  free energy =  -0.180708016485E+04  energy without entropy=  -0.180708016485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      0.8273: real time      0.8334
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1884: real time      1.1970

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.2530258E-04  (-0.4104522E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -31.9880808 magnetization 

  free energy =  -0.180708019016E+04  energy without entropy=  -0.180708019016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6164: real time      0.6205
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1807.08019016 eV

  energy  without entropy=    -1807.08019016  energy(sigma->0) =    -1807.08019016
 
 d Force = 0.1539965E+00[ 0.106E+00, 0.202E+00]  d Energy = 0.1542607E+00-0.264E-03
 d Force = 0.2334018E+01[ 0.209E+01, 0.258E+01]  d Ewald  = 0.2334260E+01-0.242E-03


--------------------------------------------------------------------------------------------------------


    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     4.679032    0.963169
  FORCE total and by dimension   16.682582    3.316554
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.080190  see above
  kinetic energy EKIN   =        16.888689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.191501 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.006
    WAVPRE:  cpu time      0.1937: real time      0.2030
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135917.73 KBytes
  max/ min on nodes  :       7018.80       4314.96

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      9.1433: real time      9.2243


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9071: real time      2.9287
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0325: real time      3.0550

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1534403E+00  (-0.2062569E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9858186 magnetization 

  free energy =  -0.180723360513E+04  energy without entropy=  -0.180723360513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0982: real time      0.0989
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.0260: real time      1.0334
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4726: real time      1.4826

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1637229E-02  (-0.1712200E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9863566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  0.6822

  free energy =  -0.180723524236E+04  energy without entropy=  -0.180723524236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2174: real time      1.2263
    ORTHCH:  cpu time      0.0951: real time      0.0956
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6685: real time      1.6802

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4155702E-03  (-0.4237556E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9866796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5427
  0.5427  0.5427

  free energy =  -0.180723565793E+04  energy without entropy=  -0.180723565793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2961: real time      0.2981
  RMM-DIIS:  cpu time      0.8276: real time      0.8335
    ORTHCH:  cpu time      0.0571: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2518: real time      1.2608

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.2966372E-04  (-0.4238848E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9866796 magnetization 

  free energy =  -0.180723568759E+04  energy without entropy=  -0.180723568759E+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      0.5798: real time      0.5872
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1807.23568759 eV

  energy  without entropy=    -1807.23568759  energy(sigma->0) =    -1807.23568759
 
 d Force = 0.1550622E+00[ 0.107E+00, 0.203E+00]  d Energy = 0.1554974E+00-0.435E-03
 d Force = 0.2355967E+01[ 0.211E+01, 0.260E+01]  d Ewald  = 0.2356260E+01-0.293E-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     4.579130    0.965121
  FORCE total and by dimension   16.716383    3.199663
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.235688  see above
  kinetic energy EKIN   =        17.043822
  kin. lattice  EKIN_LAT=         0.000000  (temperature  440.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.191866 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   422.623
 mean temperature <T/S>/<1/S>  :   422.623

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.004
    WAVPRE:  cpu time      0.1942: real time      0.2327
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135911.30 KBytes
  max/ min on nodes  :       7018.68       4315.44

    ORTHCH:  cpu time      0.2233: real time      0.2249
     LOOP+:  cpu time      8.7669: real time      8.8746


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7996: real time      2.8202
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9228: real time      2.9442

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1544208E+00  (-0.2567127E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9846835 magnetization 

  free energy =  -0.180739007873E+04  energy without entropy=  -0.180739007873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0866
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2305
  RMM-DIIS:  cpu time      1.0190: real time      1.0267
    ORTHCH:  cpu time      0.0541: real time      0.0547
       DOS:  cpu time      0.0003: real time      0.0058
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4505: real time      1.4670

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1592452E-02  (-0.1702172E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9851329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5998
  0.5998

  free energy =  -0.180739167118E+04  energy without entropy=  -0.180739167118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.2292: real time      1.2394
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6395: real time      1.6524

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3544309E-03  (-0.3649356E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9853146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7291
  0.7291  0.7291

  free energy =  -0.180739202561E+04  energy without entropy=  -0.180739202561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.9027: real time      0.9101
    ORTHCH:  cpu time      0.0618: real time      0.0621
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2670: real time      1.2767

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1309189E-04  (-0.4517257E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9853146 magnetization 

  free energy =  -0.180739203870E+04  energy without entropy=  -0.180739203870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0639: real time      0.0643
    FORLOC:  cpu time      0.0467: real time      0.0469
    FORNL :  cpu time      0.6828: real time      0.6868
    FORCOR:  cpu time      0.1131: real time      0.1136
    FORHAR:  cpu time      0.0581: 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  =     -1807.39203870 eV

  energy  without entropy=    -1807.39203870  energy(sigma->0) =    -1807.39203870
 
 d Force = 0.1559992E+00[ 0.107E+00, 0.205E+00]  d Energy = 0.1563511E+00-0.352E-03
 d Force = 0.2366867E+01[ 0.211E+01, 0.262E+01]  d Ewald  = 0.2367221E+01-0.355E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0820: 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     4.398781    0.966568
  FORCE total and by dimension   16.741446    3.049709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.392039  see above
  kinetic energy EKIN   =        17.199847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  445.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.192192 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.002
    WAVPRE:  cpu time      0.2095: real time      0.2185
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135911.97 KBytes
  max/ min on nodes  :       7018.18       4315.52

    ORTHCH:  cpu time      0.2500: real time      0.2515
     LOOP+:  cpu time      8.8182: real time      8.9003


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.9097: real time      2.9315
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0401: real time      3.0627

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1539662E+00  (-0.1783772E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9826425 magnetization 

  free energy =  -0.180754599186E+04  energy without entropy=  -0.180754599186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2329: real time      0.2346
  RMM-DIIS:  cpu time      1.0313: real time      1.0383
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4459: real time      1.4557

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1643987E-02  (-0.1793031E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9836292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  0.6269

  free energy =  -0.180754763584E+04  energy without entropy=  -0.180754763584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2490: real time      1.2624
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6617: real time      1.6778

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4306311E-03  (-0.4431951E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9841826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  0.7762  0.7762

  free energy =  -0.180754806648E+04  energy without entropy=  -0.180754806648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2417: real time      0.2432
  RMM-DIIS:  cpu time      0.8481: real time      0.8544
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2186: real time      1.2272

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1229128E-04  (-0.5162027E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9841826 magnetization 

  free energy =  -0.180754807877E+04  energy without entropy=  -0.180754807877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5840: real time      0.5875
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0505: real time      0.0507
    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  =     -1807.54807877 eV

  energy  without entropy=    -1807.54807877  energy(sigma->0) =    -1807.54807877
 
 d Force = 0.1556994E+00[ 0.106E+00, 0.205E+00]  d Energy = 0.1560401E+00-0.341E-03
 d Force = 0.2361879E+01[ 0.210E+01, 0.262E+01]  d Ewald  = 0.2362293E+01-0.414E-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     4.140077    0.967817
  FORCE total and by dimension   16.763077    2.861381
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.548079  see above
  kinetic energy EKIN   =        17.355534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  449.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.192545 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.1941: real time      0.2019
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135919.15 KBytes
  max/ min on nodes  :       7020.00       4314.23

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      8.7148: real time      8.8466


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8880: real time      2.9091
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0136: real time      3.0355

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1511610E+00  (-0.2758800E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9815641 magnetization 

  free energy =  -0.180769922750E+04  energy without entropy=  -0.180769922750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0240: real time      1.0314
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4380: real time      1.4481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1907260E-02  (-0.1992774E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9826345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5479
  0.5479

  free energy =  -0.180770113476E+04  energy without entropy=  -0.180770113476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.2621: real time      1.2737
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6716: real time      1.6858

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4314182E-03  (-0.4414788E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9832474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816  0.6816

  free energy =  -0.180770156618E+04  energy without entropy=  -0.180770156618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      0.8693: real time      0.8755
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2300: real time      1.2384

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.1835712E-04  (-0.5181214E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9832474 magnetization 

  free energy =  -0.180770158454E+04  energy without entropy=  -0.180770158454E+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      0.5858: real time      0.5892
    FORCOR:  cpu time      0.1021: 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  =     -1807.70158454 eV

  energy  without entropy=    -1807.70158454  energy(sigma->0) =    -1807.70158454
 
 d Force = 0.1530629E+00[ 0.102E+00, 0.204E+00]  d Energy = 0.1535058E+00-0.443E-03
 d Force = 0.2336313E+01[ 0.207E+01, 0.261E+01]  d Ewald  = 0.2336800E+01-0.486E-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     3.804870    0.968864
  FORCE total and by dimension   16.781225    2.626299
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.701585  see above
  kinetic energy EKIN   =        17.508550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  453.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.193034 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.999
    WAVPRE:  cpu time      0.1858: real time      0.2189
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135917.32 KBytes
  max/ min on nodes  :       7018.31       4314.43

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6941: real time      8.7939


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.8346: real time      2.8547
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9594: real time      2.9804

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1452783E+00  (-0.2558531E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9806505 magnetization 

  free energy =  -0.180784684452E+04  energy without entropy=  -0.180784684452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0174: real time      1.0251
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1783219E-02  (-0.1863411E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9817084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5617
  0.5617

  free energy =  -0.180784862773E+04  energy without entropy=  -0.180784862773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      1.1954: real time      1.2043
    ORTHCH:  cpu time      0.0559: 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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6074: real time      1.6193

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3995334E-03  (-0.4072482E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9823218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941  0.6941

  free energy =  -0.180784902727E+04  energy without entropy=  -0.180784902727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8503: real time      0.8565
    ORTHCH:  cpu time      0.0564: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2099: real time      1.2187

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2339765E-04  (-0.4902122E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9823218 magnetization 

  free energy =  -0.180784905067E+04  energy without entropy=  -0.180784905067E+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      0.5932: real time      0.5967
    FORCOR:  cpu time      0.1271: real time      0.1275
    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  =     -1807.84905067 eV

  energy  without entropy=    -1807.84905067  energy(sigma->0) =    -1807.84905067
 
 d Force = 0.1469998E+00[ 0.944E-01, 0.200E+00]  d Energy = 0.1474661E+00-0.466E-03
 d Force = 0.2285865E+01[ 0.200E+01, 0.257E+01]  d Ewald  = 0.2286417E+01-0.552E-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     3.400042    0.970231
  FORCE total and by dimension   16.804891    2.416054
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.849051  see above
  kinetic energy EKIN   =        17.655485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  456.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.193565 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
    WAVPRE:  cpu time      0.1951: real time      0.2019
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135920.58 KBytes
  max/ min on nodes  :       7018.59       4315.55

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5924: real time      8.6612


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.9434: real time      2.9638
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0670: real time      3.0884

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1348567E+00  (-0.2514677E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9799329 magnetization 

  free energy =  -0.180798388394E+04  energy without entropy=  -0.180798388394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0387: real time      1.0461
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0665: real time      0.0668
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4677: real time      1.4785

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1959758E-02  (-0.2078881E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9811430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6008
  0.6008

  free energy =  -0.180798584370E+04  energy without entropy=  -0.180798584370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0630
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.9548: real time      0.9592
  RMM-DIIS:  cpu time      1.9445: real time      1.9569
    ORTHCH:  cpu time      0.0659: real time      0.0667
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0662: real time      0.0666
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1077: real time      3.1264

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4373656E-03  (-0.4472128E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9818262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6939
  0.6939  0.6939

  free energy =  -0.180798628106E+04  energy without entropy=  -0.180798628106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0658
    SETDIJ:  cpu time      0.0135: real time      0.0139
    EDDIAG:  cpu time      0.2718: real time      0.2740
  RMM-DIIS:  cpu time      0.9457: real time      0.9535
    ORTHCH:  cpu time      0.0627: real time      0.0632
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3592: real time      1.3708

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.2054726E-04  (-0.5306240E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9818262 magnetization 

  free energy =  -0.180798630161E+04  energy without entropy=  -0.180798630161E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0617: real time      0.0621
    FORLOC:  cpu time      0.0449: real time      0.0451
    FORNL :  cpu time      0.6642: real time      0.6688
    FORCOR:  cpu time      0.1107: real time      0.1111
    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  =     -1807.98630161 eV

  energy  without entropy=    -1807.98630161  energy(sigma->0) =    -1807.98630161
 
 d Force = 0.1366396E+00[ 0.820E-01, 0.191E+00]  d Energy = 0.1372509E+00-0.611E-03
 d Force = 0.2207092E+01[ 0.191E+01, 0.250E+01]  d Ewald  = 0.2207704E+01-0.612E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0807: 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     3.300866    0.972176
  FORCE total and by dimension   16.838574    2.516051
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.986302  see above
  kinetic energy EKIN   =        17.792053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  460.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.194249 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
    WAVPRE:  cpu time      0.1981: real time      0.2345
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135921.77 KBytes
  max/ min on nodes  :       7018.16       4315.09

    ORTHCH:  cpu time      0.2421: real time      0.2436
     LOOP+:  cpu time     10.4912: real time     10.6021


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      3.0094: real time      3.0322
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1379: real time      3.1617

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1196409E+00  (-0.3112846E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9798688 magnetization 

  free energy =  -0.180810592200E+04  energy without entropy=  -0.180810592200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0875
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2346: real time      0.2363
  RMM-DIIS:  cpu time      1.0361: real time      1.0443
    ORTHCH:  cpu time      0.0784: real time      0.0789
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5020: real time      1.5135

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2112464E-02  (-0.2190090E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9807836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5833
  0.5833

  free energy =  -0.180810803446E+04  energy without entropy=  -0.180810803446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.2055: real time      1.2148
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6187: real time      1.6305

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4474421E-03  (-0.4558047E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9812751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  0.6558  0.6558

  free energy =  -0.180810848191E+04  energy without entropy=  -0.180810848191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.9036: real time      0.9109
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2630: real time      1.2735

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.3150655E-04  (-0.5388078E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9812751 magnetization 

  free energy =  -0.180810851341E+04  energy without entropy=  -0.180810851341E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5834: real time      0.5869
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1808.10851341 eV

  energy  without entropy=    -1808.10851341  energy(sigma->0) =    -1808.10851341
 
 d Force = 0.1214895E+00[ 0.647E-01, 0.178E+00]  d Energy = 0.1222118E+00-0.722E-03
 d Force = 0.2097862E+01[ 0.179E+01, 0.240E+01]  d Ewald  = 0.2098533E+01-0.671E-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     3.260995    0.975321
  FORCE total and by dimension   16.893061    2.677240
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.108513  see above
  kinetic energy EKIN   =        17.913485
  kin. lattice  EKIN_LAT=         0.000000  (temperature  463.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.195028 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
    WAVPRE:  cpu time      0.1930: real time      0.2014
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135925.40 KBytes
  max/ min on nodes  :       7018.02       4315.02

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.8667: real time      8.9429


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0114
     EDDAV:  cpu time      2.8005: real time      2.8216
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9248: real time      2.9470

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.9923171E-01  (-0.4075047E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9794384 magnetization 

  free energy =  -0.180820771362E+04  energy without entropy=  -0.180820771362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0893
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0217: real time      1.0292
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4618: real time      1.4718

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2340129E-02  (-0.2447595E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9804081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  0.6023

  free energy =  -0.180821005375E+04  energy without entropy=  -0.180821005375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.5515: real time      1.7330
    ORTHCH:  cpu time      0.0612: real time      0.0616
       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      1.9691: real time      2.1534

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4609207E-03  (-0.4679945E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9811048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  0.6755  0.6755

  free energy =  -0.180821051467E+04  energy without entropy=  -0.180821051467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0795
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2398: real time      0.2431
  RMM-DIIS:  cpu time      0.8760: real time      0.8823
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2535: real time      1.2753

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3174692E-04  (-0.5829727E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9811048 magnetization 

  free energy =  -0.180821054642E+04  energy without entropy=  -0.180821054642E+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      0.5869: real time      0.5902
    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  =     -1808.21054642 eV

  energy  without entropy=    -1808.21054642  energy(sigma->0) =    -1808.21054642
 
 d Force = 0.1013437E+00[ 0.422E-01, 0.160E+00]  d Energy = 0.1020330E+00-0.689E-03
 d Force = 0.1957647E+01[ 0.164E+01, 0.227E+01]  d Ewald  = 0.1958368E+01-0.721E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: 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     3.193219    0.980068
  FORCE total and by dimension   16.975274    2.880818
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.210546  see above
  kinetic energy EKIN   =        18.014803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  466.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.195744 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1963: real time      0.2029
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135923.49 KBytes
  max/ min on nodes  :       7016.23       4313.94

    ORTHCH:  cpu time      0.2258: real time      0.2272
     LOOP+:  cpu time      8.9681: real time      9.2239


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8945: real time      2.9154
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0185: real time      3.0402

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7408047E-01  (-0.3572126E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9795620 magnetization 

  free energy =  -0.180828459514E+04  energy without entropy=  -0.180828459514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time      1.3292: real time      1.3327
    SETDIJ:  cpu time      0.0107: real time      0.0110
    EDDIAG:  cpu time      0.2244: real time      0.2262
  RMM-DIIS:  cpu time      1.1430: real time      1.1518
    ORTHCH:  cpu time      0.0632: real time      0.0637
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0631: real time      0.0635
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8357: real time      2.8509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2338726E-02  (-0.2424756E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9805671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5282
  0.5282

  free energy =  -0.180828693387E+04  energy without entropy=  -0.180828693387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0677
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2657: real time      0.2677
  RMM-DIIS:  cpu time      1.2874: real time      1.2971
    ORTHCH:  cpu time      0.0601: real time      0.0606
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0586: real time      0.0589
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7507: real time      1.7676

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.4160194E-03  (-0.4261534E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9811633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6346
  0.6346  0.6346

  free energy =  -0.180828734989E+04  energy without entropy=  -0.180828734989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2500: real time      0.2518
  RMM-DIIS:  cpu time      0.8953: real time      0.9017
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2791: real time      1.2882

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.3601212E-04  (-0.5841725E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9811633 magnetization 

  free energy =  -0.180828738590E+04  energy without entropy=  -0.180828738590E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0539: real time      0.0542
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.6036: real time      0.6073
    FORCOR:  cpu time      0.1021: real time      0.1025
    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  =     -1808.28738590 eV

  energy  without entropy=    -1808.28738590  energy(sigma->0) =    -1808.28738590
 
 d Force = 0.7610426E-01[ 0.144E-01, 0.138E+00]  d Energy = 0.7683948E-01-0.735E-03
 d Force = 0.1787634E+01[ 0.146E+01, 0.211E+01]  d Ewald  = 0.1788391E+01-0.757E-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     3.101198    0.987277
  FORCE total and by dimension   17.100135    3.022226
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.287386  see above
  kinetic energy EKIN   =        18.090939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  468.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.196447 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2499: real time      0.2571
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135924.30 KBytes
  max/ min on nodes  :       7017.11       4313.66

    ORTHCH:  cpu time      0.2286: real time      0.2301
     LOOP+:  cpu time     10.3182: real time     10.3993


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8269: real time      2.8481
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9522: real time      2.9742

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.4399972E-01  (-0.2676099E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9803136 magnetization 

  free energy =  -0.180833134961E+04  energy without entropy=  -0.180833134961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0469: real time      1.0542
    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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4618: real time      1.4717

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2315649E-02  (-0.2406575E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9812149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4493
  0.4493

  free energy =  -0.180833366526E+04  energy without entropy=  -0.180833366526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2302: real time      0.2320
  RMM-DIIS:  cpu time      1.1888: real time      1.2145
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6007: real time      1.6292

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4314371E-03  (-0.4479608E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9816930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6314
  0.6314  0.6314

  free energy =  -0.180833409669E+04  energy without entropy=  -0.180833409669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8787: real time      0.8854
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2356: real time      1.2447

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2356737E-04  (-0.5459371E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9816930 magnetization 

  free energy =  -0.180833412026E+04  energy without entropy=  -0.180833412026E+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      0.5878: real time      0.5914
    FORCOR:  cpu time      0.1016: real time      0.1019
    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  =     -1808.33412026 eV

  energy  without entropy=    -1808.33412026  energy(sigma->0) =    -1808.33412026
 
 d Force = 0.4598582E-01[-0.183E-01, 0.110E+00]  d Energy = 0.4673436E-01-0.749E-03
 d Force = 0.1591052E+01[ 0.126E+01, 0.193E+01]  d Ewald  = 0.1591826E+01-0.774E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0863: 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     3.196492    0.998113
  FORCE total and by dimension   17.287816    3.091540
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.334120  see above
  kinetic energy EKIN   =        18.137048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  469.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.197073 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.2018: real time      0.2327
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135924.67 KBytes
  max/ min on nodes  :       7016.12       4312.10

    ORTHCH:  cpu time      0.2412: real time      0.2428
     LOOP+:  cpu time      8.6356: real time      8.7472


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8495: real time      2.8715
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9729: real time      2.9957

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.9752723E-02  (-0.3164786E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9805670 magnetization 

  free energy =  -0.180834384942E+04  energy without entropy=  -0.180834384942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2331
  RMM-DIIS:  cpu time      1.0948: real time      1.1073
    ORTHCH:  cpu time      0.0826: real time      0.0834
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5383: real time      1.5542

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2516972E-02  (-0.2595803E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9816996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3936
  0.3936

  free energy =  -0.180834636639E+04  energy without entropy=  -0.180834636639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1069: real time      0.1079
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2632: real time      0.2650
  RMM-DIIS:  cpu time      1.2452: real time      1.2542
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7431: real time      1.7555

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.4148850E-03  (-0.4303193E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9823094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373  0.6373

  free energy =  -0.180834678128E+04  energy without entropy=  -0.180834678128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2389: real time      0.2404
  RMM-DIIS:  cpu time      0.8900: real time      0.8968
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2575: real time      1.2667

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2877329E-04  (-0.6043329E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9823094 magnetization 

  free energy =  -0.180834681005E+04  energy without entropy=  -0.180834681005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5862: real time      0.5896
    FORCOR:  cpu time      0.1024: real time      0.1029
    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  =     -1808.34681005 eV

  energy  without entropy=    -1808.34681005  energy(sigma->0) =    -1808.34681005
 
 d Force = 0.1177077E-01[-0.550E-01, 0.785E-01]  d Energy = 0.1268979E-01-0.919E-03
 d Force = 0.1373359E+01[ 0.103E+01, 0.172E+01]  d Ewald  = 0.1374122E+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     3.258771    1.013949
  FORCE total and by dimension   17.562112    3.080012
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.346810  see above
  kinetic energy EKIN   =        18.149074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  469.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.197736 eV

  maximum distance moved by ions :      0.23E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   460.082
 mean temperature <T/S>/<1/S>  :   460.082

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.003
    WAVPRE:  cpu time      0.1973: real time      0.2353
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135940.34 KBytes
  max/ min on nodes  :       7018.84       4312.13

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.8683: real time      8.9773


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8631: real time      2.8834
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9862: real time      3.0075

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2691326E-01  (-0.3059695E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9816840 magnetization 

  free energy =  -0.180831986802E+04  energy without entropy=  -0.180831986802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0220: real time      1.0293
    ORTHCH:  cpu time      0.0835: real time      0.0839
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0710: real time      0.0713
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4853: real time      1.4955

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2864199E-02  (-0.2909750E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9827649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3777
  0.3777

  free energy =  -0.180832273222E+04  energy without entropy=  -0.180832273222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0737
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2703: real time      0.2718
  RMM-DIIS:  cpu time      1.1959: real time      1.2050
    ORTHCH:  cpu time      0.0556: real time      0.0559
       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      1.6611: real time      1.6728

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.5582485E-03  (-0.5754001E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9834944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5993
  0.5993  0.5993

  free energy =  -0.180832329047E+04  energy without entropy=  -0.180832329047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      0.8985: real time      0.9048
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2590: real time      1.2676

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.3749858E-04  (-0.6649232E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9834944 magnetization 

  free energy =  -0.180832332797E+04  energy without entropy=  -0.180832332797E+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      0.5896: real time      0.5931
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1808.32332797 eV

  energy  without entropy=    -1808.32332797  energy(sigma->0) =    -1808.32332797
 
 d Force =-0.2442144E-01[-0.927E-01, 0.439E-01]  d Energy =-0.2348208E-01-0.939E-03
 d Force = 0.1142430E+01[ 0.795E+00, 0.149E+01]  d Ewald  = 0.1143155E+01-0.725E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     4.064411    1.035766
  FORCE total and by dimension   17.940001    3.508694
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.323328  see above
  kinetic energy EKIN   =        18.125080
  kin. lattice  EKIN_LAT=         0.000000  (temperature  468.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.198247 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1903: real time      0.2029
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135944.04 KBytes
  max/ min on nodes  :       7017.68       4312.21

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      8.7423: real time      8.8217


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0114: real time      0.0116
     EDDAV:  cpu time      2.8533: real time      2.8747
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.0792: real time      0.0795
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0124: real time      3.0348

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.6174208E-01  (-0.3321033E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9837504 magnetization 

  free energy =  -0.180826154839E+04  energy without entropy=  -0.180826154839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2476: real time      0.2492
  RMM-DIIS:  cpu time      1.0147: real time      1.0227
    ORTHCH:  cpu time      0.0665: real time      0.0669
       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      1.4564: real time      1.4671

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2641565E-02  (-0.2713544E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9841421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5552
  0.5552

  free energy =  -0.180826418996E+04  energy without entropy=  -0.180826418996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.2607: real time      1.2711
    ORTHCH:  cpu time      0.0612: real time      0.0617
       DOS:  cpu time      0.0025: real time      0.0026
    CHARGE:  cpu time      0.0640: real time      0.0643
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6897: real time      1.7028

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.4570523E-03  (-0.4706673E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9844866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8213
  0.8213  0.8213

  free energy =  -0.180826464701E+04  energy without entropy=  -0.180826464701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0637
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2628: real time      0.2647
  RMM-DIIS:  cpu time      0.9577: real time      0.9646
    ORTHCH:  cpu time      0.0596: real time      0.0600
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3583: real time      1.3681

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.3936890E-04  (-0.6224702E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9844866 magnetization 

  free energy =  -0.180826468638E+04  energy without entropy=  -0.180826468638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0822: real time      0.0825
    FORLOC:  cpu time      0.0434: real time      0.0435
    FORNL :  cpu time      0.6386: real time      0.6422
    FORCOR:  cpu time      0.1104: real time      0.1110
    FORHAR:  cpu time      0.0545: real time      0.0547
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.26468638 eV

  energy  without entropy=    -1808.26468638  energy(sigma->0) =    -1808.26468638
 
 d Force =-0.5949373E-01[-0.129E+00, 0.958E-02]  d Energy =-0.5864159E-01-0.852E-03
 d Force = 0.9083516E+00[ 0.559E+00, 0.126E+01]  d Ewald  = 0.9090112E+00-0.660E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: 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     4.935793    1.064724
  FORCE total and by dimension   18.441566    4.235572
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.264686  see above
  kinetic energy EKIN   =        18.066226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  467.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.198460 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.1916: real time      0.2272
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135944.39 KBytes
  max/ min on nodes  :       7016.03       4309.40

    ORTHCH:  cpu time      0.2376: real time      0.2390
     LOOP+:  cpu time      8.9849: real time      9.0880


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.9450: real time      2.9656
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0711: real time      3.0926

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.9243990E-01  (-0.3351109E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9848672 magnetization 

  free energy =  -0.180817220711E+04  energy without entropy=  -0.180817220711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0831
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0240: real time      1.0316
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4601: real time      1.4714

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2603377E-02  (-0.2771799E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9855813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8293
  0.8293

  free energy =  -0.180817481048E+04  energy without entropy=  -0.180817481048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.1857: real time      1.1948
    ORTHCH:  cpu time      0.0563: 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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5967: real time      1.6083

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4228640E-03  (-0.4342781E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9860822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9321
  0.9321  0.9321

  free energy =  -0.180817523335E+04  energy without entropy=  -0.180817523335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.9177: real time      0.9271
    ORTHCH:  cpu time      0.0559: real time      0.0581
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2741: real time      1.2880

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.4288253E-04  (-0.6274141E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9860822 magnetization 

  free energy =  -0.180817527623E+04  energy without entropy=  -0.180817527623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5877: real time      0.5911
    FORCOR:  cpu time      0.1017: real time      0.1020
    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  =     -1808.17527623 eV

  energy  without entropy=    -1808.17527623  energy(sigma->0) =    -1808.17527623
 
 d Force =-0.9003112E-01[-0.159E+00,-0.212E-01]  d Energy =-0.8941015E-01-0.621E-03
 d Force = 0.6828002E+00[ 0.334E+00, 0.103E+01]  d Ewald  = 0.6833674E+00-0.567E-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     5.829153    1.100596
  FORCE total and by dimension   19.062883    4.983098
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.175276  see above
  kinetic energy EKIN   =        17.977057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  465.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.198219 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.018
    WAVPRE:  cpu time      0.1952: real time      0.2021
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135935.50 KBytes
  max/ min on nodes  :       7012.68       4306.52

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.7553: real time      8.8312


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8385: real time      2.8590
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9620: real time      2.9834

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1149774E+00  (-0.2013856E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9864845 magnetization 

  free energy =  -0.180806025593E+04  energy without entropy=  -0.180806025593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0791
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.0289: real time      1.0363
    ORTHCH:  cpu time      0.0562: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4615: real time      1.4722

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2770477E-02  (-0.2832587E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9870560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  0.7675

  free energy =  -0.180806302640E+04  energy without entropy=  -0.180806302640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      1.2048: real time      1.2137
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6213: real time      1.6329

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5997923E-03  (-0.6145546E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9874769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832  0.6832

  free energy =  -0.180806362619E+04  energy without entropy=  -0.180806362619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2346: real time      0.2367
  RMM-DIIS:  cpu time      0.9060: real time      0.9137
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2682: real time      1.2789

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.5172791E-04  (-0.6122350E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9874769 magnetization 

  free energy =  -0.180806367792E+04  energy without entropy=  -0.180806367792E+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      0.6691: real time      0.6729
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0496: 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  =     -1808.06367792 eV

  energy  without entropy=    -1808.06367792  energy(sigma->0) =    -1808.06367792
 
 d Force =-0.1121601E+00[-0.180E+00,-0.446E-01]  d Energy =-0.1115983E+00-0.562E-03
 d Force = 0.4775366E+00[ 0.132E+00, 0.823E+00]  d Ewald  = 0.4780037E+00-0.467E-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     6.717464    1.142010
  FORCE total and by dimension   19.780201    5.731211
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.063678  see above
  kinetic energy EKIN   =        17.865955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  462.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.197723 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.023
    WAVPRE:  cpu time      0.1914: real time      0.2141
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135925.13 KBytes
  max/ min on nodes  :       7012.69       4304.15

    ORTHCH:  cpu time      0.2221: real time      0.2236
     LOOP+:  cpu time      8.7392: real time      8.8282


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7782: real time      2.7987
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9012: real time      2.9225

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1242644E+00  (-0.3122688E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9886881 magnetization 

  free energy =  -0.180793936177E+04  energy without entropy=  -0.180793936177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0845
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0212: real time      1.0293
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4552: real time      1.4697

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2648214E-02  (-0.2695250E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9889148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4815
  0.4815

  free energy =  -0.180794200999E+04  energy without entropy=  -0.180794200999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2317: real time      0.2335
  RMM-DIIS:  cpu time      1.2624: real time      1.2722
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6815: real time      1.6947

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.5015155E-03  (-0.5100516E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9891081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6246
  0.6246  0.6246

  free energy =  -0.180794251150E+04  energy without entropy=  -0.180794251150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3142: real time      0.3161
  RMM-DIIS:  cpu time      0.8881: real time      0.8956
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3345: real time      1.3449

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.4292501E-04  (-0.6214531E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9891081 magnetization 

  free energy =  -0.180794255443E+04  energy without entropy=  -0.180794255443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0535
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.6064: real time      0.6102
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0508: 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  =     -1807.94255443 eV

  energy  without entropy=    -1807.94255443  energy(sigma->0) =    -1807.94255443
 
 d Force =-0.1217515E+00[-0.187E+00,-0.570E-01]  d Energy =-0.1211235E+00-0.628E-03
 d Force = 0.3029165E+00[-0.365E-01, 0.642E+00]  d Ewald  = 0.3032847E+00-0.368E-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     7.557806    1.185869
  FORCE total and by dimension   20.539847    6.441007
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.942554  see above
  kinetic energy EKIN   =        17.745360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  459.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.197194 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.025
    WAVPRE:  cpu time      0.1895: real time      0.2321
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135921.44 KBytes
  max/ min on nodes  :       7012.02       4302.22

    ORTHCH:  cpu time      0.2281: real time      0.2295
     LOOP+:  cpu time      8.7473: real time      8.8592


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9116: real time      2.9337
       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      3.0376: real time      3.0605

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1180574E+00  (-0.3009983E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9902034 magnetization 

  free energy =  -0.180782445408E+04  energy without entropy=  -0.180782445408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      1.0222: real time      1.0306
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4373: real time      1.4484

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2320858E-02  (-0.2400400E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9902008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3694
  0.3694

  free energy =  -0.180782677494E+04  energy without entropy=  -0.180782677494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.1925: real time      1.2014
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0059: real time      0.0059
    CHARGE:  cpu time      0.0834: real time      0.0837
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6425: real time      1.6543

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4355043E-03  (-0.4412239E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9901619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8314
  0.8314  0.8314

  free energy =  -0.180782721045E+04  energy without entropy=  -0.180782721045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0640
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2519: real time      0.2536
  RMM-DIIS:  cpu time      0.8949: real time      0.9018
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2788: real time      1.2882

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.3409079E-04  (-0.6300492E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9901619 magnetization 

  free energy =  -0.180782724454E+04  energy without entropy=  -0.180782724454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5838: real time      0.5874
    FORCOR:  cpu time      0.1005: real time      0.1217
    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  =     -1807.82724454 eV

  energy  without entropy=    -1807.82724454  energy(sigma->0) =    -1807.82724454
 
 d Force =-0.1158222E+00[-0.177E+00,-0.545E-01]  d Energy =-0.1153099E+00-0.512E-03
 d Force = 0.1657051E+00[-0.167E+00, 0.498E+00]  d Ewald  = 0.1660047E+00-0.300E-03


--------------------------------------------------------------------------------------------------------


    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     8.288082    1.227496
  FORCE total and by dimension   21.260855    7.060262
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.827245  see above
  kinetic energy EKIN   =        17.630645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  456.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.196599 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.023
    WAVPRE:  cpu time      0.1874: real time      0.2237
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135913.37 KBytes
  max/ min on nodes  :       7010.20       4299.85

    ORTHCH:  cpu time      0.2242: real time      0.2257
     LOOP+:  cpu time      8.7345: real time      8.8582


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8181: real time      2.8412
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9423: real time      2.9662

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9628001E-01  (-0.2422577E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9903723 magnetization 

  free energy =  -0.180773093044E+04  energy without entropy=  -0.180773093044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0203: real time      1.0286
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4323: real time      1.4435

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1996406E-02  (-0.2244283E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9908031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  0.6862

  free energy =  -0.180773292684E+04  energy without entropy=  -0.180773292684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      1.1998: real time      1.2101
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6125: real time      1.6257

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4490880E-03  (-0.4613347E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9911279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0135
  1.0135  1.0135

  free energy =  -0.180773337593E+04  energy without entropy=  -0.180773337593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2321: real time      0.2339
  RMM-DIIS:  cpu time      0.9198: real time      0.9278
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2789: real time      1.2898

 eigenvalue-minimisations  :  1321
 total energy-change (2. order) :-0.2515857E-04  (-0.6379766E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9911279 magnetization 

  free energy =  -0.180773340109E+04  energy without entropy=  -0.180773340109E+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      0.5888
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1807.73340109 eV

  energy  without entropy=    -1807.73340109  energy(sigma->0) =    -1807.73340109
 
 d Force =-0.9426150E-01[-0.152E+00,-0.362E-01]  d Energy =-0.9384345E-01-0.418E-03
 d Force = 0.6713410E-01[-0.258E+00, 0.393E+00]  d Ewald  = 0.6739871E-01-0.265E-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     8.860889    1.262441
  FORCE total and by dimension   21.866121    7.548259
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.733401  see above
  kinetic energy EKIN   =        17.537271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  453.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.196130 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.017
    WAVPRE:  cpu time      0.1932: real time      0.2001
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135913.59 KBytes
  max/ min on nodes  :       7008.83       4298.99

    ORTHCH:  cpu time      0.2231: real time      0.2248
     LOOP+:  cpu time      8.6110: real time      8.6883


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0579
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.1337: real time      3.1593
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0773: real time      0.0777
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.2835: real time      3.3102

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6249922E-01  (-0.3486510E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9904845 magnetization 

  free energy =  -0.180767087671E+04  energy without entropy=  -0.180767087671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2493: real time      0.2510
  RMM-DIIS:  cpu time      1.0753: real time      1.0830
    ORTHCH:  cpu time      0.0578: real time      0.0583
       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      1.5145: real time      1.5253

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2141975E-02  (-0.2221455E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9908817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9086
  0.9086

  free energy =  -0.180767301868E+04  energy without entropy=  -0.180767301868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2399: real time      0.2414
  RMM-DIIS:  cpu time      1.2102: real time      1.2191
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.6334: real time      1.6450

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.4189033E-03  (-0.4185105E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9911699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9040
  0.9040  0.9040

  free energy =  -0.180767343759E+04  energy without entropy=  -0.180767343759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0824
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      0.8909: real time      0.8975
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2537: real time      1.2832

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.4810675E-04  (-0.5597385E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9911699 magnetization 

  free energy =  -0.180767348569E+04  energy without entropy=  -0.180767348569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5859: real time      0.5897
    FORCOR:  cpu time      0.1009: real time      0.1014
    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  =     -1807.67348569 eV

  energy  without entropy=    -1807.67348569  energy(sigma->0) =    -1807.67348569
 
 d Force =-0.6019730E-01[-0.116E+00,-0.431E-02]  d Energy =-0.5991539E-01-0.282E-03
 d Force = 0.2591992E-02[-0.318E+00, 0.323E+00]  d Ewald  = 0.2865119E-02-0.273E-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     9.250200    1.287388
  FORCE total and by dimension   22.298206    7.876959
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.673486  see above
  kinetic energy EKIN   =        17.477606
  kin. lattice  EKIN_LAT=         0.000000  (temperature  452.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.195879 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.1953: real time      0.2022
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135916.61 KBytes
  max/ min on nodes  :       7008.49       4300.28

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      9.0392: real time      9.1353


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8518: real time      2.8719
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9773: real time      2.9983

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2135011E-01  (-0.2369964E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9900150 magnetization 

  free energy =  -0.180765208748E+04  energy without entropy=  -0.180765208748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0115
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0247: real time      1.0321
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4381: real time      1.4482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2110182E-02  (-0.2161843E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9906915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  0.8016

  free energy =  -0.180765419766E+04  energy without entropy=  -0.180765419766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.2301: real time      1.2463
    ORTHCH:  cpu time      0.0705: real time      0.0719
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0536: real time      0.0546
    MIXING:  cpu time      0.0051: real time      0.0051
    --------------------------------------------
      LOOP:  cpu time      1.6610: real time      1.6818

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5259055E-03  (-0.5226199E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9909616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591  0.6591

  free energy =  -0.180765472357E+04  energy without entropy=  -0.180765472357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0751
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.3707: real time      0.3743
  RMM-DIIS:  cpu time      0.8985: real time      0.9054
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.4156: real time      1.4269

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.4974374E-04  (-0.5302371E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9909616 magnetization 

  free energy =  -0.180765477331E+04  energy without entropy=  -0.180765477331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5847: real time      0.5880
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1807.65477331 eV

  energy  without entropy=    -1807.65477331  energy(sigma->0) =    -1807.65477331
 
 d Force =-0.1900736E-01[-0.742E-01, 0.362E-01]  d Energy =-0.1871238E-01-0.295E-03
 d Force =-0.3698330E-01[-0.355E+00, 0.281E+00]  d Ewald  =-0.3668048E-01-0.303E-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     9.429168    1.300034
  FORCE total and by dimension   22.517242    8.025326
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.654773  see above
  kinetic energy EKIN   =        17.458697
  kin. lattice  EKIN_LAT=         0.000000  (temperature  451.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.196077 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1938: real time      0.2008
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135923.12 KBytes
  max/ min on nodes  :       7005.72       4298.48

    ORTHCH:  cpu time      0.2243: real time      0.2255
     LOOP+:  cpu time      8.8393: real time      8.9195


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8257: real time      2.8453
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9495: real time      2.9699

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2053011E-01  (-0.3350504E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9893645 magnetization 

  free energy =  -0.180767525367E+04  energy without entropy=  -0.180767525367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0874
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.0158: real time      1.0234
    ORTHCH:  cpu time      0.0561: real time      0.0565
       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      1.4503: real time      1.4615

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2158238E-02  (-0.2205840E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9898167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5579
  0.5579

  free energy =  -0.180767741191E+04  energy without entropy=  -0.180767741191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2451: real time      1.2544
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6531: real time      1.6652

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4676434E-03  (-0.4651828E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9900901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6907
  0.6907  0.6907

  free energy =  -0.180767787955E+04  energy without entropy=  -0.180767787955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8687: real time      0.8752
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2284: real time      1.2372

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.4497879E-04  (-0.5703268E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9900901 magnetization 

  free energy =  -0.180767792453E+04  energy without entropy=  -0.180767792453E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0390: real time      0.0391
    FORNL :  cpu time      0.5970: real time      0.6007
    FORCOR:  cpu time      0.1126: real time      0.1134
    FORHAR:  cpu time      0.0583: real time      0.0585
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.67792453 eV

  energy  without entropy=    -1807.67792453  energy(sigma->0) =    -1807.67792453
 
 d Force = 0.2264494E-01[-0.336E-01, 0.788E-01]  d Energy = 0.2315122E-01-0.506E-03
 d Force =-0.6296416E-01[-0.382E+00, 0.256E+00]  d Ewald  =-0.6262971E-01-0.334E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0835: 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     9.400826    1.300816
  FORCE total and by dimension   22.530786    7.992751
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.677925  see above
  kinetic energy EKIN   =        17.481027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  452.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.196897 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   458.912
 mean temperature <T/S>/<1/S>  :   458.912

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.2197: real time      0.2349
    FEWALD:  cpu time      0.0088: real time      0.0089

 real space projection operators:
  total allocation   :     135918.16 KBytes
  max/ min on nodes  :       7003.49       4296.47

    ORTHCH:  cpu time      0.2563: real time      0.2579
     LOOP+:  cpu time      8.7327: real time      8.8121


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0634
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time      2.9381: real time      2.9593
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0549: real time      0.0553
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0724: real time      3.0947

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5634058E-01  (-0.2831170E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9873920 magnetization 

  free energy =  -0.180773422013E+04  energy without entropy=  -0.180773422013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0905
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2384: real time      0.2400
  RMM-DIIS:  cpu time      1.0534: real time      1.0606
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5060: real time      1.5166

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2031102E-02  (-0.2106447E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9883170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6310
  0.6310

  free energy =  -0.180773625124E+04  energy without entropy=  -0.180773625124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0693
    SETDIJ:  cpu time      0.0155: real time      0.0156
    EDDIAG:  cpu time      0.2812: real time      0.2829
  RMM-DIIS:  cpu time      1.2653: real time      1.2742
    ORTHCH:  cpu time      0.0580: real time      0.0583
       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      1.7414: real time      1.7533

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4640874E-03  (-0.4644186E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9888506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8867
  0.8867  0.8867

  free energy =  -0.180773671532E+04  energy without entropy=  -0.180773671532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      0.8769: real time      0.8832
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2391: real time      1.2477

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4012138E-04  (-0.5420050E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9888506 magnetization 

  free energy =  -0.180773675545E+04  energy without entropy=  -0.180773675544E+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      0.5890
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1807.73675545 eV

  energy  without entropy=    -1807.73675544  energy(sigma->0) =    -1807.73675544
 
 d Force = 0.5845873E-01[-0.261E-04, 0.117E+00]  d Energy = 0.5883091E-01-0.372E-03
 d Force =-0.8568365E-01[-0.407E+00, 0.236E+00]  d Ewald  =-0.8533307E-01-0.351E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0940


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.173731    1.291570
  FORCE total and by dimension   22.370648    7.785157
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.736755  see above
  kinetic energy EKIN   =        17.538867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  453.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.197888 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
    WAVPRE:  cpu time      0.1870: real time      0.2173
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135924.16 KBytes
  max/ min on nodes  :       7000.80       4296.51

    ORTHCH:  cpu time      0.2280: real time      0.2295
     LOOP+:  cpu time      8.9046: real time      9.0153


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7927: real time      2.8131
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9159: real time      2.9371

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8152925E-01  (-0.2524114E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9854901 magnetization 

  free energy =  -0.180781824457E+04  energy without entropy=  -0.180781824457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0963
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.0592: real time      1.0662
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4964: real time      1.5144

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2174816E-02  (-0.2280490E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9866154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6921
  0.6921

  free energy =  -0.180782041939E+04  energy without entropy=  -0.180782041939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.2062: real time      1.2156
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6161: real time      1.6281

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4868746E-03  (-0.4892680E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9871383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8187
  0.8187  0.8187

  free energy =  -0.180782090626E+04  energy without entropy=  -0.180782090626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.8719: real time      0.8780
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2292: real time      1.2376

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3658622E-04  (-0.5671143E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9871383 magnetization 

  free energy =  -0.180782094285E+04  energy without entropy=  -0.180782094285E+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      0.5816: real time      0.5851
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1807.82094285 eV

  energy  without entropy=    -1807.82094285  energy(sigma->0) =    -1807.82094285
 
 d Force = 0.8388446E-01[ 0.222E-01, 0.146E+00]  d Energy = 0.8418741E-01-0.303E-03
 d Force =-0.1117591E+00[-0.437E+00, 0.214E+00]  d Ewald  =-0.1114138E+00-0.345E-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     8.808323    1.276723
  FORCE total and by dimension   22.113491    7.456567
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.820943  see above
  kinetic energy EKIN   =        17.622007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  455.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.198936 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.974
    WAVPRE:  cpu time      0.1942: real time      0.2003
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135932.45 KBytes
  max/ min on nodes  :       6999.73       4295.89

    ORTHCH:  cpu time      0.2601: real time      0.2617
     LOOP+:  cpu time      8.6385: real time      8.7156


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0696
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.7074: real time      2.7278
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8407: real time      2.8620

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.9451621E-01  (-0.3097698E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9838073 magnetization 

  free energy =  -0.180791542248E+04  energy without entropy=  -0.180791542248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.1759: real time      1.1851
    ORTHCH:  cpu time      0.0635: real time      0.0639
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0598: real time      0.0601
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6004: real time      1.6125

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2393088E-02  (-0.2438118E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9851446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5851
  0.5851

  free energy =  -0.180791781557E+04  energy without entropy=  -0.180791781557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0633
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2562: real time      0.2579
  RMM-DIIS:  cpu time      2.4347: real time      2.4464
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0548: real time      0.0551
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8829: real time      2.8975

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4756882E-03  (-0.4769376E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9857260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6963
  0.6963  0.6963

  free energy =  -0.180791829125E+04  energy without entropy=  -0.180791829125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2433: real time      0.2449
  RMM-DIIS:  cpu time      0.8953: real time      0.9018
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2705: real time      1.2795

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4885757E-04  (-0.5991894E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9857260 magnetization 

  free energy =  -0.180791834011E+04  energy without entropy=  -0.180791834011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0537
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.6455: real time      0.6499
    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  =     -1807.91834011 eV

  energy  without entropy=    -1807.91834011  energy(sigma->0) =    -1807.91834011
 
 d Force = 0.9716916E-01[ 0.325E-01, 0.162E+00]  d Energy = 0.9739726E-01-0.228E-03
 d Force =-0.1424018E+00[-0.471E+00, 0.186E+00]  d Ewald  =-0.1420786E+00-0.323E-03


--------------------------------------------------------------------------------------------------------


    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     8.320875    1.259497
  FORCE total and by dimension   21.815131    7.015574
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.918340  see above
  kinetic energy EKIN   =        17.718465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  458.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.199875 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.974
    WAVPRE:  cpu time      0.1878: real time      0.2314
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135928.48 KBytes
  max/ min on nodes  :       6998.88       4295.15

    ORTHCH:  cpu time      0.2288: real time      0.2301
     LOOP+:  cpu time     10.0086: real time     10.1204


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7458: real time      2.7654
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8701: real time      2.8905

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9727528E-01  (-0.2400292E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9827118 magnetization 

  free energy =  -0.180801556654E+04  energy without entropy=  -0.180801556654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0234: real time      1.0306
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4374: real time      1.4472

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2167252E-02  (-0.2237883E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9835645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5906
  0.5906

  free energy =  -0.180801773379E+04  energy without entropy=  -0.180801773379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      1.2307: real time      1.2395
    ORTHCH:  cpu time      0.0567: real time      0.0569
       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      1.6419: real time      1.6535

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4009680E-03  (-0.4068344E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9839968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  0.7473  0.7473

  free energy =  -0.180801813476E+04  energy without entropy=  -0.180801813476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.8487: real time      0.8555
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2072: real time      1.2164

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3456458E-04  (-0.5310067E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9839968 magnetization 

  free energy =  -0.180801816932E+04  energy without entropy=  -0.180801816932E+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      0.6212: real time      0.6247
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0646: real time      0.0650
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.01816932 eV

  energy  without entropy=    -1808.01816932  energy(sigma->0) =    -1808.01816932
 
 d Force = 0.9957711E-01[ 0.327E-01, 0.166E+00]  d Energy = 0.9982921E-01-0.252E-03
 d Force =-0.1739863E+00[-0.504E+00, 0.156E+00]  d Ewald  =-0.1736839E+00-0.302E-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     7.770695    1.243106
  FORCE total and by dimension   21.531221    6.519234
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.018169  see above
  kinetic energy EKIN   =        17.817478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  461.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.200691 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
    WAVPRE:  cpu time      0.2383: real time      0.2445
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135922.73 KBytes
  max/ min on nodes  :       6999.53       4291.81

    ORTHCH:  cpu time      0.2238: real time      0.2254
     LOOP+:  cpu time      8.5979: real time      8.6671


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7816: real time      2.8015
       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      2.9053: real time      2.9261

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.9183141E-01  (-0.2203044E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9810878 magnetization 

  free energy =  -0.180810996617E+04  energy without entropy=  -0.180810996617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0173: real time      1.0250
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4312: real time      1.4414

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2192825E-02  (-0.2258366E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9823483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5565
  0.5565

  free energy =  -0.180811215900E+04  energy without entropy=  -0.180811215900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      1.2950: real time      1.3042
    ORTHCH:  cpu time      0.0601: real time      0.0604
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0606: real time      0.0610
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7179: real time      1.7311

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3881397E-03  (-0.4020262E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9830420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  0.7455  0.7455

  free energy =  -0.180811254714E+04  energy without entropy=  -0.180811254714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0634
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2667: real time      0.2683
  RMM-DIIS:  cpu time      0.8907: real time      0.8972
    ORTHCH:  cpu time      0.0582: real time      0.0584
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2928: real time      1.3017

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2944163E-04  (-0.5209705E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9830420 magnetization 

  free energy =  -0.180811257658E+04  energy without entropy=  -0.180811257658E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0567
    FORLOC:  cpu time      0.0411: real time      0.0417
    FORNL :  cpu time      0.6329: real time      0.6363
    FORCOR:  cpu time      0.1047: real time      0.1051
    FORHAR:  cpu time      0.0520: real time      0.0521
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.11257658 eV

  energy  without entropy=    -1808.11257658  energy(sigma->0) =    -1808.11257658
 
 d Force = 0.9415938E-01[ 0.262E-01, 0.162E+00]  d Energy = 0.9440726E-01-0.248E-03
 d Force =-0.2002853E+00[-0.530E+00, 0.129E+00]  d Ewald  =-0.1999716E+00-0.314E-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     7.195304    1.229319
  FORCE total and by dimension   21.292429    5.995048
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.112577  see above
  kinetic energy EKIN   =        17.911274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  463.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.201303 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.1968: real time      0.2040
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135923.48 KBytes
  max/ min on nodes  :       6999.95       4291.48

    ORTHCH:  cpu time      0.2319: real time      0.2333
     LOOP+:  cpu time      8.7693: real time      8.8405


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8618: real time      2.8819
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9877: real time      3.0087

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8187229E-01  (-0.2541074E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9809058 magnetization 

  free energy =  -0.180819441943E+04  energy without entropy=  -0.180819441943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    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      0.2344
  RMM-DIIS:  cpu time      1.0594: real time      1.0672
    ORTHCH:  cpu time      0.0552: real time      0.0554
       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      1.4718: real time      1.4822

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2321224E-02  (-0.2385410E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9815112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6014

  free energy =  -0.180819674065E+04  energy without entropy=  -0.180819674065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.2039: real time      1.2123
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6166: real time      1.6274

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4346118E-03  (-0.4469737E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9818524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  0.8002  0.8002

  free energy =  -0.180819717526E+04  energy without entropy=  -0.180819717526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2926: real time      0.2946
  RMM-DIIS:  cpu time      0.8919: real time      0.8979
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3127: real time      1.3215

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3732034E-04  (-0.5764447E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9818524 magnetization 

  free energy =  -0.180819721258E+04  energy without entropy=  -0.180819721258E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5839: real time      0.5873
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1808.19721258 eV

  energy  without entropy=    -1808.19721258  energy(sigma->0) =    -1808.19721258
 
 d Force = 0.8448990E-01[ 0.163E-01, 0.153E+00]  d Energy = 0.8463600E-01-0.146E-03
 d Force =-0.2145897E+00[-0.542E+00, 0.113E+00]  d Ewald  =-0.2142398E+00-0.350E-03


--------------------------------------------------------------------------------------------------------


    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     7.238289    1.218002
  FORCE total and by dimension   21.096406    5.475264
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.197213  see above
  kinetic energy EKIN   =        17.995579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  465.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.201633 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1955: real time      0.2019
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135917.96 KBytes
  max/ min on nodes  :       6999.53       4291.38

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.7372: real time      8.8049


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7684: real time      2.7911
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8951: real time      2.9186

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7062776E-01  (-0.2861439E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9801790 magnetization 

  free energy =  -0.180826780302E+04  energy without entropy=  -0.180826780302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0945: real time      0.0951
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      1.0235: real time      1.0305
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4706: real time      1.4802

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2555927E-02  (-0.2642067E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9810773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.6237

  free energy =  -0.180827035895E+04  energy without entropy=  -0.180827035895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.2081: real time      1.2166
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6228: real time      1.6339

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5064162E-03  (-0.5149846E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9814906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  0.7655  0.7655

  free energy =  -0.180827086537E+04  energy without entropy=  -0.180827086537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2358: real time      0.2372
  RMM-DIIS:  cpu time      0.8715: real time      0.8784
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2355: real time      1.2447

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.4186610E-04  (-0.6155652E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -31.9814906 magnetization 

  free energy =  -0.180827090723E+04  energy without entropy=  -0.180827090723E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.5855: real time      0.5887
    FORCOR:  cpu time      0.0998: real time      0.1001
    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  =     -1808.27090723 eV

  energy  without entropy=    -1808.27090723  energy(sigma->0) =    -1808.27090723
 
 d Force = 0.7351289E-01[ 0.569E-02, 0.141E+00]  d Energy = 0.7369465E-01-0.182E-03
 d Force =-0.2126280E+00[-0.537E+00, 0.112E+00]  d Ewald  =-0.2121883E+00-0.440E-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     7.274608    1.208447
  FORCE total and by dimension   20.930915    4.973090
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0006: real time      0.0006

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.270907  see above
  kinetic energy EKIN   =        18.069040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  467.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.201867 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1873: real time      0.2311
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135925.73 KBytes
  max/ min on nodes  :       6999.84       4292.72

    ORTHCH:  cpu time      0.2230: real time      0.2246
     LOOP+:  cpu time      8.5633: real time      8.6711


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.1683: real time      3.1952
       DOS:  cpu time      0.0129: real time      0.0129
    CHARGE:  cpu time      0.0657: real time      0.0660
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.3184: real time      3.3463

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6055200E-01  (-0.2780249E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9810215 magnetization 

  free energy =  -0.180833141737E+04  energy without entropy=  -0.180833141737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0842
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.3067: real time      0.3086
  RMM-DIIS:  cpu time      1.0681: real time      1.0759
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0544: real time      0.0547
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5846: real time      1.5974

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2434312E-02  (-0.2487966E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9810736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5896
  0.5896

  free energy =  -0.180833385168E+04  energy without entropy=  -0.180833385168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2371: real time      0.2386
  RMM-DIIS:  cpu time      1.2296: real time      1.2389
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6522: real time      1.6643

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4595407E-03  (-0.4715922E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9810741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925  0.6925

  free energy =  -0.180833431122E+04  energy without entropy=  -0.180833431122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      0.8571: real time      0.8635
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2176: real time      1.2264

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4331074E-04  (-0.5585981E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9810741 magnetization 

  free energy =  -0.180833435453E+04  energy without entropy=  -0.180833435453E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5839: real time      0.5874
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1808.33435453 eV

  energy  without entropy=    -1808.33435453  energy(sigma->0) =    -1808.33435453
 
 d Force = 0.6313822E-01[-0.401E-02, 0.130E+00]  d Energy = 0.6344730E-01-0.309E-03
 d Force =-0.1935994E+00[-0.515E+00, 0.127E+00]  d Ewald  =-0.1930270E+00-0.572E-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     7.236034    1.199664
  FORCE total and by dimension   20.778783    4.902543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.334355  see above
  kinetic energy EKIN   =        18.132190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  469.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.202164 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1897: real time      0.2451
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135925.74 KBytes
  max/ min on nodes  :       6999.91       4290.70

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      9.1158: real time      9.2424


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8624: real time      2.8836
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9845: real time      3.0066

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5125191E-01  (-0.3154981E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9807399 magnetization 

  free energy =  -0.180838556313E+04  energy without entropy=  -0.180838556313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0949
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      1.0242: real time      1.0315
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4710: real time      1.4811

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2450889E-02  (-0.2510490E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9810556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5584
  0.5584

  free energy =  -0.180838801402E+04  energy without entropy=  -0.180838801402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      1.2409: real time      1.2502
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6554: real time      1.6674

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4322296E-03  (-0.4385142E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9812335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662  0.6662

  free energy =  -0.180838844625E+04  energy without entropy=  -0.180838844625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8575: real time      0.8647
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2183: real time      1.2278

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.4221463E-04  (-0.5739732E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9812335 magnetization 

  free energy =  -0.180838848846E+04  energy without entropy=  -0.180838848846E+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      0.5891: real time      0.5924
    FORCOR:  cpu time      0.2024: real time      0.2031
    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  =     -1808.38848846 eV

  energy  without entropy=    -1808.38848846  energy(sigma->0) =    -1808.38848846
 
 d Force = 0.5373437E-01[-0.132E-01, 0.121E+00]  d Energy = 0.5413393E-01-0.400E-03
 d Force =-0.1609576E+00[-0.480E+00, 0.158E+00]  d Ewald  =-0.1602226E+00-0.735E-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     7.111109    1.190023
  FORCE total and by dimension   20.611798    4.809399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.388488  see above
  kinetic energy EKIN   =        18.185934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  470.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.202555 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1892: real time      0.2089
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135930.54 KBytes
  max/ min on nodes  :       7000.06       4289.58

    ORTHCH:  cpu time      0.2243: real time      0.2259
     LOOP+:  cpu time      8.7817: real time      8.8675


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8562: real time      2.8769
       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      2.9798: real time      3.0014

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4169807E-01  (-0.2440450E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9812739 magnetization 

  free energy =  -0.180843014432E+04  energy without entropy=  -0.180843014432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      1.1098: real time      1.1177
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0599: real time      0.0602
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5350: real time      1.5459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2322733E-02  (-0.2372717E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9813687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5429
  0.5429

  free energy =  -0.180843246705E+04  energy without entropy=  -0.180843246705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0135: real time      0.0137
    EDDIAG:  cpu time      0.2563: real time      0.2580
  RMM-DIIS:  cpu time      1.3784: real time      1.4042
    ORTHCH:  cpu time      0.0606: real time      0.0611
       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      1.8296: real time      1.8587

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4912860E-03  (-0.4985196E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9815034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006  0.7006

  free energy =  -0.180843295834E+04  energy without entropy=  -0.180843295834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2440: real time      0.2455
  RMM-DIIS:  cpu time      0.8769: real time      0.8831
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2548: real time      1.2634

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.4077239E-04  (-0.5367011E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9815034 magnetization 

  free energy =  -0.180843299911E+04  energy without entropy=  -0.180843299911E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0545
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.6012: real time      0.6046
    FORCOR:  cpu time      0.1011: real time      0.1016
    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  =     -1808.43299911 eV

  energy  without entropy=    -1808.43299911  energy(sigma->0) =    -1808.43299911
 
 d Force = 0.4403077E-01[-0.235E-01, 0.112E+00]  d Energy = 0.4451065E-01-0.480E-03
 d Force =-0.1216521E+00[-0.440E+00, 0.197E+00]  d Ewald  =-0.1207276E+00-0.924E-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     6.912310    1.179127
  FORCE total and by dimension   20.423070    4.660258
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.432999  see above
  kinetic energy EKIN   =        18.229936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  471.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.203063 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   463.714
 mean temperature <T/S>/<1/S>  :   463.714

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.2006: real time      0.2129
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135941.93 KBytes
  max/ min on nodes  :       7002.24       4289.25

    ORTHCH:  cpu time      0.2274: real time      0.2287
     LOOP+:  cpu time      8.9772: real time      9.0709


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7692: real time      2.7889
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8938: real time      2.9144

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2999184E-01  (-0.2832997E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9816386 magnetization 

  free energy =  -0.180846295017E+04  energy without entropy=  -0.180846295017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0726: real time      1.0799
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4847: real time      1.4946

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2165005E-02  (-0.2248751E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9819651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459

  free energy =  -0.180846511518E+04  energy without entropy=  -0.180846511518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.2389: real time      1.2477
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6506: real time      1.6620

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4295678E-03  (-0.4298835E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9822164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  0.7891  0.7891

  free energy =  -0.180846554475E+04  energy without entropy=  -0.180846554475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0904
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      0.8637: real time      0.8698
    ORTHCH:  cpu time      0.0579: real time      0.0581
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2569: real time      1.2654

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3748951E-04  (-0.5479007E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9822164 magnetization 

  free energy =  -0.180846558224E+04  energy without entropy=  -0.180846558224E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5855: real time      0.5889
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1808.46558224 eV

  energy  without entropy=    -1808.46558224  energy(sigma->0) =    -1808.46558224
 
 d Force = 0.3197205E-01[-0.371E-01, 0.101E+00]  d Energy = 0.3258313E-01-0.611E-03
 d Force =-0.8475477E-01[-0.405E+00, 0.235E+00]  d Ewald  =-0.8364763E-01-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: 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     6.645641    1.166919
  FORCE total and by dimension   20.211623    4.522001
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.465582  see above
  kinetic energy EKIN   =        18.261834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  472.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.203748 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.1875: real time      0.2307
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135938.05 KBytes
  max/ min on nodes  :       7001.21       4287.38

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.6289: real time      8.7448


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7690: real time      2.7887
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8953: real time      2.9158

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1354862E-01  (-0.2168428E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9828064 magnetization 

  free energy =  -0.180847909337E+04  energy without entropy=  -0.180847909337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0611
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0516: real time      1.0590
    ORTHCH:  cpu time      0.0618: real time      0.0621
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4688: real time      1.4798

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1949752E-02  (-0.2026098E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9828286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7130
  0.7130

  free energy =  -0.180848104312E+04  energy without entropy=  -0.180848104312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2444: real time      0.2461
  RMM-DIIS:  cpu time      1.1999: real time      1.2091
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6255: real time      1.6375

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3885199E-03  (-0.3913794E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9828930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7606
  0.7606  0.7606

  free energy =  -0.180848143164E+04  energy without entropy=  -0.180848143164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8620: real time      0.8682
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2198: real time      1.2283

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3911540E-04  (-0.4954353E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -31.9828930 magnetization 

  free energy =  -0.180848147076E+04  energy without entropy=  -0.180848147076E+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      0.5816: real time      0.5850
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1808.48147076 eV

  energy  without entropy=    -1808.48147076  energy(sigma->0) =    -1808.48147076
 
 d Force = 0.1521389E-01[-0.564E-01, 0.868E-01]  d Energy = 0.1588852E-01-0.675E-03
 d Force =-0.5962701E-01[-0.383E+00, 0.264E+00]  d Ewald  =-0.5835561E-01-0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     6.324522    1.154555
  FORCE total and by dimension   19.997481    4.388171
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.481471  see above
  kinetic energy EKIN   =        18.276959
  kin. lattice  EKIN_LAT=         0.000000  (temperature  472.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.204511 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.1931: real time      0.2015
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135937.84 KBytes
  max/ min on nodes  :       7002.17       4285.27

    ORTHCH:  cpu time      0.2239: real time      0.2255
     LOOP+:  cpu time      8.5524: real time      8.6368


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8816: real time      2.9034
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0061: real time      3.0287

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.9639369E-02  (-0.1658614E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9837966 magnetization 

  free energy =  -0.180847179228E+04  energy without entropy=  -0.180847179228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0707: real time      1.0785
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4841: real time      1.4944

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1871834E-02  (-0.1925936E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9839652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.6355

  free energy =  -0.180847366411E+04  energy without entropy=  -0.180847366411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2497: real time      0.2515
  RMM-DIIS:  cpu time      1.2778: real time      1.2872
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7166: real time      1.7290

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4397768E-03  (-0.4466724E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9840323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5823
  0.5823  0.5823

  free energy =  -0.180847410389E+04  energy without entropy=  -0.180847410389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2447: real time      0.2462
  RMM-DIIS:  cpu time      0.8606: real time      0.8669
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2374: real time      1.2462

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.3588337E-04  (-0.4445131E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9840323 magnetization 

  free energy =  -0.180847413977E+04  energy without entropy=  -0.180847413977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0513
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6039: real time      0.6073
    FORCOR:  cpu time      0.1019: real time      0.1023
    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  =     -1808.47413977 eV

  energy  without entropy=    -1808.47413977  energy(sigma->0) =    -1808.47413977
 
 d Force =-0.8231733E-02[-0.833E-01, 0.668E-01]  d Energy =-0.7330990E-02-0.901E-03
 d Force =-0.5380308E-01[-0.382E+00, 0.274E+00]  d Ewald  =-0.5240420E-01-0.140E-02


--------------------------------------------------------------------------------------------------------


    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     5.967281    1.144121
  FORCE total and by dimension   19.816750    4.229259
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.474140  see above
  kinetic energy EKIN   =        18.268689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  472.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.205451 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1955: real time      0.2017
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135952.60 KBytes
  max/ min on nodes  :       7002.51       4286.47

    ORTHCH:  cpu time      0.2265: real time      0.2279
     LOOP+:  cpu time      8.8178: real time      8.9125


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7892: real time      2.8092
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9158: real time      2.9366

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4061746E-01  (-0.3207890E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9855834 magnetization 

  free energy =  -0.180843348643E+04  energy without entropy=  -0.180843348643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0959: real time      0.0966
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0257: real time      1.0327
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4765: real time      1.4862

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2063167E-02  (-0.2106428E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9854350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4772
  0.4772

  free energy =  -0.180843554959E+04  energy without entropy=  -0.180843554959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    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      0.2366
  RMM-DIIS:  cpu time      1.1990: real time      1.2075
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6146: real time      1.6280

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4241366E-03  (-0.4262334E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9853521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5936
  0.5936  0.5936

  free energy =  -0.180843597373E+04  energy without entropy=  -0.180843597373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      0.8728: real time      0.8789
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2339: real time      1.2424

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3898273E-04  (-0.5344182E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9853521 magnetization 

  free energy =  -0.180843601271E+04  energy without entropy=  -0.180843601271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5857: real time      0.5890
    FORCOR:  cpu time      0.1012: real time      0.1021
    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  =     -1808.43601271 eV

  energy  without entropy=    -1808.43601271  energy(sigma->0) =    -1808.43601271
 
 d Force =-0.3927243E-01[-0.118E+00, 0.396E-01]  d Energy =-0.3812706E-01-0.115E-02
 d Force =-0.7118573E-01[-0.404E+00, 0.262E+00]  d Ewald  =-0.6972035E-01-0.147E-02


--------------------------------------------------------------------------------------------------------


    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     5.595105    1.138538
  FORCE total and by dimension   19.720065    4.050861
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.436013  see above
  kinetic energy EKIN   =        18.229513
  kin. lattice  EKIN_LAT=         0.000000  (temperature  471.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.206500 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.2050: real time      0.2116
    FEWALD:  cpu time      0.0260: real time      0.0260

 real space projection operators:
  total allocation   :     135946.91 KBytes
  max/ min on nodes  :       7002.12       4284.53

    ORTHCH:  cpu time      0.2309: real time      0.2322
     LOOP+:  cpu time      8.6269: real time      8.6979


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8627: real time      2.8824
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9878: real time      3.0083

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7802188E-01  (-0.2379671E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9868274 magnetization 

  free energy =  -0.180835795185E+04  energy without entropy=  -0.180835795185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0813
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0274: real time      1.0346
    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      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4599: real time      1.4707

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1922201E-02  (-0.2000693E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9870208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5052
  0.5052

  free energy =  -0.180835987405E+04  energy without entropy=  -0.180835987405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2052: real time      1.2140
    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      1.6180: real time      1.6294

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4442342E-03  (-0.4459576E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9872445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  0.7725  0.7725

  free energy =  -0.180836031828E+04  energy without entropy=  -0.180836031828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8682: real time      0.8742
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2251: real time      1.2334

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2945562E-04  (-0.5334391E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9872445 magnetization 

  free energy =  -0.180836034774E+04  energy without entropy=  -0.180836034774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6284: real time      0.6317
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1808.36034774 eV

  energy  without entropy=    -1808.36034774  energy(sigma->0) =    -1808.36034774
 
 d Force =-0.7669910E-01[-0.159E+00, 0.551E-02]  d Energy =-0.7566497E-01-0.103E-02
 d Force =-0.1107036E+00[-0.446E+00, 0.225E+00]  d Ewald  =-0.1092424E+00-0.146E-02


--------------------------------------------------------------------------------------------------------


    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     5.221818    1.141097
  FORCE total and by dimension   19.764373    3.880220
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.360348  see above
  kinetic energy EKIN   =        18.153149
  kin. lattice  EKIN_LAT=         0.000000  (temperature  469.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.207199 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.2081: real time      0.2147
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135950.72 KBytes
  max/ min on nodes  :       7002.18       4284.90

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.6965: real time      8.7707


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time      2.7246: real time      2.7448
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8488: real time      2.8698

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1190641E+00  (-0.2709845E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9892508 magnetization 

  free energy =  -0.180824125418E+04  energy without entropy=  -0.180824125418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0831
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.0610: real time      1.0689
    ORTHCH:  cpu time      0.0636: real time      0.0638
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4979: real time      1.5083

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2050615E-02  (-0.2187013E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9891517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6299
  0.6299

  free energy =  -0.180824330480E+04  energy without entropy=  -0.180824330480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0864
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2319: real time      0.2337
  RMM-DIIS:  cpu time      1.1971: real time      1.2066
    ORTHCH:  cpu time      0.0607: real time      0.0615
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0616: real time      0.0620
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6498: real time      1.6627

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.4212329E-03  (-0.4263182E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9892531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8699
  0.8699  0.8699

  free energy =  -0.180824372603E+04  energy without entropy=  -0.180824372603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0629
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2630: real time      0.2652
  RMM-DIIS:  cpu time      0.9802: real time      0.9873
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3810: real time      1.3913

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.2802841E-04  (-0.6104469E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9892531 magnetization 

  free energy =  -0.180824375406E+04  energy without entropy=  -0.180824375406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0592: real time      0.0595
    FORLOC:  cpu time      0.0426: real time      0.0428
    FORNL :  cpu time      0.6990: real time      0.7035
    FORCOR:  cpu time      0.1060: real time      0.1064
    FORHAR:  cpu time      0.0535: 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  =     -1808.24375406 eV

  energy  without entropy=    -1808.24375406  energy(sigma->0) =    -1808.24375406
 
 d Force =-0.1175559E+00[-0.203E+00,-0.325E-01]  d Energy =-0.1165937E+00-0.962E-03
 d Force =-0.1656432E+00[-0.502E+00, 0.170E+00]  d Ewald  =-0.1642836E+00-0.136E-02


--------------------------------------------------------------------------------------------------------


    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     4.944153    1.155068
  FORCE total and by dimension   20.006367    4.307317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.243754  see above
  kinetic energy EKIN   =        18.036275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  466.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.207479 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2012: real time      0.2084
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135967.30 KBytes
  max/ min on nodes  :       7001.98       4285.62

    ORTHCH:  cpu time      0.2352: real time      0.2367
     LOOP+:  cpu time      8.8846: real time      8.9578


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7113: real time      2.7307
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8353: real time      2.8556

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1585241E+00  (-0.2450836E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9922145 magnetization 

  free energy =  -0.180808520189E+04  energy without entropy=  -0.180808520189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0612
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2376: real time      0.2391
  RMM-DIIS:  cpu time      1.0731: real time      1.0820
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4938: real time      1.5053

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2037155E-02  (-0.2127163E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9919372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7071
  0.7071

  free energy =  -0.180808723904E+04  energy without entropy=  -0.180808723904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2355: real time      0.2373
  RMM-DIIS:  cpu time      1.1966: real time      1.2060
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0011: 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      1.6136: real time      1.6259

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4612256E-03  (-0.4674018E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9918027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8673
  0.8673  0.8673

  free energy =  -0.180808770027E+04  energy without entropy=  -0.180808770027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      0.8763: real time      0.8827
    ORTHCH:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2386: real time      1.2473

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3406039E-04  (-0.5503642E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9918027 magnetization 

  free energy =  -0.180808773433E+04  energy without entropy=  -0.180808773433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5862: real time      0.5896
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1808.08773433 eV

  energy  without entropy=    -1808.08773433  energy(sigma->0) =    -1808.08773433
 
 d Force =-0.1569015E+00[-0.243E+00,-0.707E-01]  d Energy =-0.1560197E+00-0.882E-03
 d Force =-0.2244863E+00[-0.557E+00, 0.108E+00]  d Ewald  =-0.2232874E+00-0.120E-02


--------------------------------------------------------------------------------------------------------


    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     6.298030    1.182292
  FORCE total and by dimension   20.477891    5.447125
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.087734  see above
  kinetic energy EKIN   =        17.880467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  462.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.207268 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.1960: real time      0.2025
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135969.91 KBytes
  max/ min on nodes  :       7002.81       4285.76

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.5317: real time      8.6012


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.7986: real time      2.8179
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9215: real time      2.9418

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1887724E+00  (-0.2798327E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9953993 magnetization 

  free energy =  -0.180789892784E+04  energy without entropy=  -0.180789892784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2360: real time      0.2376
  RMM-DIIS:  cpu time      1.0542: real time      1.0621
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4701: real time      1.4807

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1981687E-02  (-0.2114766E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9948466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7353
  0.7353

  free energy =  -0.180790090952E+04  energy without entropy=  -0.180790090952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2477: real time      0.2496
  RMM-DIIS:  cpu time      1.3093: real time      1.3181
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7372: real time      1.7489

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4360546E-03  (-0.4424141E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9946553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8287
  0.8287  0.8287

  free energy =  -0.180790134558E+04  energy without entropy=  -0.180790134558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0569: real time      1.0642
    ORTHCH:  cpu time      0.0832: real time      0.0835
       DOS:  cpu time      0.3617: real time      0.3629
    --------------------------------------------
      LOOP:  cpu time      1.8040: real time      1.8148

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3131176E-04  (-0.5377776E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -31.9946553 magnetization 

  free energy =  -0.180790137689E+04  energy without entropy=  -0.180790137689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.2278: real time      0.2286
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6031: real time      0.6073
    FORCOR:  cpu time      0.1138: real time      0.1143
    FORHAR:  cpu time      0.0578: 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  =     -1807.90137689 eV

  energy  without entropy=    -1807.90137689  energy(sigma->0) =    -1807.90137689
 
 d Force =-0.1871537E+00[-0.272E+00,-0.102E+00]  d Energy =-0.1863574E+00-0.796E-03
 d Force =-0.2729017E+00[-0.597E+00, 0.515E-01]  d Ewald  =-0.2719286E+00-0.973E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0824: real time      0.0828


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.718630    1.221778
  FORCE total and by dimension   21.161813    6.772747
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.901377  see above
  kinetic energy EKIN   =        17.694802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  457.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.206575 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.021
    WAVPRE:  cpu time      0.2061: real time      0.2507
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135955.61 KBytes
  max/ min on nodes  :       7002.07       4284.10

    ORTHCH:  cpu time      0.2558: real time      0.2577
     LOOP+:  cpu time      9.5512: real time      9.6618


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0629
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      2.8734: real time      2.8942
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0549: real time      0.0556
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0061: real time      3.0283

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2018589E+00  (-0.2821187E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9979563 magnetization 

  free energy =  -0.180769948670E+04  energy without entropy=  -0.180769948670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2379: real time      0.2395
  RMM-DIIS:  cpu time      1.0401: real time      1.0477
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4609: real time      1.4721

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1969290E-02  (-0.2058421E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9976015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182

  free energy =  -0.180770145599E+04  energy without entropy=  -0.180770145599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.1917: real time      1.2011
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6069: real time      1.6189

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.3926644E-03  (-0.4022107E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9975152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  0.8208  0.8208

  free energy =  -0.180770184865E+04  energy without entropy=  -0.180770184865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      0.9063: real time      0.9130
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2675: real time      1.2766

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2807456E-04  (-0.5339900E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -31.9975152 magnetization 

  free energy =  -0.180770187673E+04  energy without entropy=  -0.180770187673E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5864: real time      0.5897
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1807.70187673 eV

  energy  without entropy=    -1807.70187673  energy(sigma->0) =    -1807.70187673
 
 d Force =-0.2001631E+00[-0.281E+00,-0.119E+00]  d Energy =-0.1995002E+00-0.663E-03
 d Force =-0.2974366E+00[-0.611E+00, 0.160E-01]  d Ewald  =-0.2967030E+00-0.734E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: 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     9.090944    1.268653
  FORCE total and by dimension   21.973723    8.140400
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.701877  see above
  kinetic energy EKIN   =        17.496368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  452.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.205509 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.019 BETA=-1.026
    WAVPRE:  cpu time      0.2380: real time      0.2497
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135955.33 KBytes
  max/ min on nodes  :       7001.48       4285.32

    ORTHCH:  cpu time      0.2267: real time      0.2281
     LOOP+:  cpu time      8.7402: real time      8.8168


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7755: real time      2.7965
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9002: real time      2.9221

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1919318E+00  (-0.1946212E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0003306 magnetization 

  free energy =  -0.180750991683E+04  energy without entropy=  -0.180750991683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0228: real time      1.0301
    ORTHCH:  cpu time      0.0564: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4342: real time      1.4449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1580248E-02  (-0.1680385E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0002259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6152
  0.6152

  free energy =  -0.180751149708E+04  energy without entropy=  -0.180751149708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.1986: real time      1.2078
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6089: real time      1.6208

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3413817E-03  (-0.3513884E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0003005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9015
  0.9015  0.9015

  free energy =  -0.180751183846E+04  energy without entropy=  -0.180751183846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0615
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8996: real time      0.9067
    ORTHCH:  cpu time      0.0686: real time      0.0800
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.2711: real time      1.2927

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2207240E-04  (-0.4561319E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0003005 magnetization 

  free energy =  -0.180751186053E+04  energy without entropy=  -0.180751186053E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5863
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1807.51186053 eV

  energy  without entropy=    -1807.51186053  energy(sigma->0) =    -1807.51186053
 
 d Force =-0.1903026E+00[-0.266E+00,-0.115E+00]  d Energy =-0.1900162E+00-0.286E-03
 d Force =-0.2901430E+00[-0.591E+00, 0.112E-01]  d Ewald  =-0.2896188E+00-0.524E-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    10.303967    1.314985
  FORCE total and by dimension   22.776201    9.354201
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.511861  see above
  kinetic energy EKIN   =        17.307736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  447.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.204125 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   464.710
 mean temperature <T/S>/<1/S>  :   464.710

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.025
    WAVPRE:  cpu time      0.1959: real time      0.2150
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135951.96 KBytes
  max/ min on nodes  :       7000.21       4282.73

    ORTHCH:  cpu time      0.2234: real time      0.2250
     LOOP+:  cpu time      8.5595: real time      8.6560


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.4066: real time      3.4297
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.5320: real time      3.5559

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1587508E+00  (-0.1957769E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0022028 magnetization 

  free energy =  -0.180735308766E+04  energy without entropy=  -0.180735308766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0807
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.0209: real time      1.0289
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4525: real time      1.4632

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1762069E-02  (-0.1887373E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0023831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  0.7140

  free energy =  -0.180735484973E+04  energy without entropy=  -0.180735484973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2295: real time      0.2312
  RMM-DIIS:  cpu time      1.2507: real time      1.2616
    ORTHCH:  cpu time      0.0565: real time      0.0567
       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      1.6611: real time      1.6746

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4524428E-03  (-0.4589408E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0026838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8277
  0.8277  0.8277

  free energy =  -0.180735530217E+04  energy without entropy=  -0.180735530217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2321
  RMM-DIIS:  cpu time      0.9049: real time      0.9111
    ORTHCH:  cpu time      0.0555: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2621: real time      1.2716

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3229492E-04  (-0.5008841E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0026838 magnetization 

  free energy =  -0.180735533447E+04  energy without entropy=  -0.180735533447E+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      0.5843: real time      0.5876
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1807.35533447 eV

  energy  without entropy=    -1807.35533447  energy(sigma->0) =    -1807.35533447
 
 d Force =-0.1568334E+00[-0.227E+00,-0.863E-01]  d Energy =-0.1565261E+00-0.307E-03
 d Force =-0.2527308E+00[-0.544E+00, 0.383E-01]  d Ewald  =-0.2523529E+00-0.378E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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    11.221628    1.351652
  FORCE total and by dimension   23.411308   10.282955
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.355334  see above
  kinetic energy EKIN   =        17.152134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  443.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.203201 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.019
    WAVPRE:  cpu time      0.1956: real time      0.2016
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135950.12 KBytes
  max/ min on nodes  :       6999.95       4284.40

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      9.2565: real time      9.3312


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7625: real time      2.7824
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8881: real time      2.9088

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1072992E+00  (-0.2706850E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0034237 magnetization 

  free energy =  -0.180724800298E+04  energy without entropy=  -0.180724800298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0841
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0222: real time      1.0295
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4562: real time      1.4670

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1979795E-02  (-0.2031284E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0038726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6231

  free energy =  -0.180724998278E+04  energy without entropy=  -0.180724998278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2337: real time      0.2351
  RMM-DIIS:  cpu time      1.2360: real time      1.2447
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6511: real time      1.6623

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4381230E-03  (-0.4432943E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0042473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  0.6249  0.6249

  free energy =  -0.180725042090E+04  energy without entropy=  -0.180725042090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0646
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2319: real time      0.2338
  RMM-DIIS:  cpu time      0.8596: real time      0.8659
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2194: real time      1.2333

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.4323515E-04  (-0.5341874E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0042473 magnetization 

  free energy =  -0.180725046414E+04  energy without entropy=  -0.180725046414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1017: real time      0.1020
    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  =     -1807.25046414 eV

  energy  without entropy=    -1807.25046414  energy(sigma->0) =    -1807.25046414
 
 d Force =-0.1051793E+00[-0.172E+00,-0.379E-01]  d Energy =-0.1048703E+00-0.309E-03
 d Force =-0.1982873E+00[-0.484E+00, 0.871E-01]  d Ewald  =-0.1980180E+00-0.269E-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    11.732103    1.370538
  FORCE total and by dimension   23.738410   10.816464
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.250464  see above
  kinetic energy EKIN   =        17.047420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.203044 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.1914: real time      0.2033
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135946.03 KBytes
  max/ min on nodes  :       6997.38       4284.01

    ORTHCH:  cpu time      0.2268: real time      0.2282
     LOOP+:  cpu time      8.5594: real time      8.6381


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.6928: real time      2.7117
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8170: real time      2.8367

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.4917718E-01  (-0.2978298E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0033255 magnetization 

  free energy =  -0.180720124372E+04  energy without entropy=  -0.180720124372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0811
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      1.0261: real time      1.0334
    ORTHCH:  cpu time      0.0563: 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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4605: real time      1.4707

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2091131E-02  (-0.2128439E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0043833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5228
  0.5228

  free energy =  -0.180720333485E+04  energy without entropy=  -0.180720333485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.2628: real time      1.2734
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6742: real time      1.6873

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.4051909E-03  (-0.4151599E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0051276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6154
  0.6154  0.6154

  free energy =  -0.180720374004E+04  energy without entropy=  -0.180720374004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2353: real time      0.2369
  RMM-DIIS:  cpu time      0.8556: real time      0.8620
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2189: real time      1.2278

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.4118707E-04  (-0.5540386E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0051276 magnetization 

  free energy =  -0.180720378123E+04  energy without entropy=  -0.180720378123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0385
    FORNL :  cpu time      0.5846: real time      0.5881
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1807.20378123 eV

  energy  without entropy=    -1807.20378123  energy(sigma->0) =    -1807.20378123
 
 d Force =-0.4685517E-01[-0.114E+00, 0.208E-01]  d Energy =-0.4668291E-01-0.172E-03
 d Force =-0.1482760E+00[-0.434E+00, 0.137E+00]  d Ewald  =-0.1481170E+00-0.159E-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    11.803547    1.368707
  FORCE total and by dimension   23.706707   10.919954
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.203781  see above
  kinetic energy EKIN   =        17.000132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.203650 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1861: real time      0.2179
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135937.85 KBytes
  max/ min on nodes  :       6995.53       4285.31

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.5106: real time      8.6065


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7311: real time      2.7541
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0635: real time      0.0642
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8669: real time      2.8912

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1285295E-02  (-0.3481518E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0030321 magnetization 

  free energy =  -0.180720502534E+04  energy without entropy=  -0.180720502534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0636
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2690: real time      0.2712
  RMM-DIIS:  cpu time      1.1481: real time      1.1586
    ORTHCH:  cpu time      0.0617: real time      0.0621
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0621: real time      0.0628
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6198: real time      1.6342

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2524661E-02  (-0.2590409E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0043067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5559
  0.5559

  free energy =  -0.180720755000E+04  energy without entropy=  -0.180720755000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0642
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2694: real time      0.2715
  RMM-DIIS:  cpu time      1.3378: real time      1.3505
    ORTHCH:  cpu time      0.0632: real time      0.0637
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0634: real time      0.0641
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8134: real time      1.8301

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.4308338E-03  (-0.4484626E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0051980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7132
  0.7132  0.7132

  free energy =  -0.180720798083E+04  energy without entropy=  -0.180720798083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0654
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2701: real time      0.2727
  RMM-DIIS:  cpu time      0.9722: real time      0.9808
    ORTHCH:  cpu time      0.0618: real time      0.0625
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3829: real time      1.3954

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3916964E-04  (-0.6456976E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0051980 magnetization 

  free energy =  -0.180720802000E+04  energy without entropy=  -0.180720802000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0639: real time      0.0643
    FORLOC:  cpu time      0.0462: real time      0.0464
    FORNL :  cpu time      0.6843: real time      0.6949
    FORCOR:  cpu time      0.1229: real time      0.1235
    FORHAR:  cpu time      0.0583: 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  =     -1807.20802000 eV

  energy  without entropy=    -1807.20802000  energy(sigma->0) =    -1807.20802000
 
 d Force = 0.3929868E-02[-0.674E-01, 0.753E-01]  d Energy = 0.4238772E-02-0.309E-03
 d Force =-0.1257709E+00[-0.417E+00, 0.166E+00]  d Ewald  =-0.1257703E+00-0.566E-06


--------------------------------------------------------------------------------------------------------


    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    11.457705    1.348303
  FORCE total and by dimension   23.353285   10.612575
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.208020  see above
  kinetic energy EKIN   =        17.002870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.205150 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2069: real time      0.2443
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135945.30 KBytes
  max/ min on nodes  :       6996.76       4285.23

    ORTHCH:  cpu time      0.2563: real time      0.2584
     LOOP+:  cpu time      9.2393: real time      9.3643


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0656: real time      0.0663
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time      2.7020: real time      2.7273
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0635: real time      0.0639
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8465: real time      2.8730

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) :-0.3183959E-01  (-0.2940851E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0012194 magnetization 

  free energy =  -0.180723982042E+04  energy without entropy=  -0.180723982042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0643
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2736: real time      0.2758
  RMM-DIIS:  cpu time      1.1555: real time      1.1664
    ORTHCH:  cpu time      0.0629: real time      0.0633
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0650: real time      0.0657
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6355: real time      1.6508

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3338244E-02  (-0.3421748E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0036348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5803
  0.5803

  free energy =  -0.180724315867E+04  energy without entropy=  -0.180724315867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0649
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.2701: real time      0.2723
  RMM-DIIS:  cpu time      1.3639: real time      1.3764
    ORTHCH:  cpu time      0.0626: real time      0.0630
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0626: real time      0.0633
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8388: real time      1.8552

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.6642079E-03  (-0.6934147E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0051350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7103
  0.7103  0.7103

  free energy =  -0.180724382287E+04  energy without entropy=  -0.180724382287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0640
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2695: real time      0.2721
  RMM-DIIS:  cpu time      1.0098: real time      1.0193
    ORTHCH:  cpu time      0.0623: real time      0.0627
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.4194: real time      1.4325

 eigenvalue-minimisations  :  1308
 total energy-change (2. order) :-0.5228722E-04  (-0.8496882E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0051350 magnetization 

  free energy =  -0.180724387516E+04  energy without entropy=  -0.180724387516E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0644: real time      0.0649
    FORLOC:  cpu time      0.0463: real time      0.0465
    FORNL :  cpu time      0.7015: real time      0.7071
    FORCOR:  cpu time      0.1153: real time      0.1161
    FORHAR:  cpu time      0.0593: real time      0.0595
    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  =     -1807.24387516 eV

  energy  without entropy=    -1807.24387516  energy(sigma->0) =    -1807.24387516
 
 d Force = 0.3552086E-01[-0.418E-01, 0.113E+00]  d Energy = 0.3585516E-01-0.334E-03
 d Force =-0.1477820E+00[-0.448E+00, 0.152E+00]  d Ewald  =-0.1480263E+00 0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0962: real time      0.0968


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.765006    1.315944
  FORCE total and by dimension   22.792818    9.958690
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.243875  see above
  kinetic energy EKIN   =        17.036794
  kin. lattice  EKIN_LAT=         0.000000  (temperature  440.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.207081 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.2159: real time      0.2239
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135946.11 KBytes
  max/ min on nodes  :       6996.24       4285.57

    ORTHCH:  cpu time      0.2592: real time      0.2612
     LOOP+:  cpu time      9.3328: real time      9.4269


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0651
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      2.5566: real time      2.5774
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0594: real time      0.0598
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.6972: real time      2.7191

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.3822406E-01  (-0.4481240E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0020124 magnetization 

  free energy =  -0.180728204693E+04  energy without entropy=  -0.180728204693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0636
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2512: real time      0.2529
  RMM-DIIS:  cpu time      1.0685: real time      1.0761
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0747: real time      0.0751
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5300: real time      1.5416

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3873722E-02  (-0.3947844E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0036936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5690
  0.5690

  free energy =  -0.180728592065E+04  energy without entropy=  -0.180728592065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2757: real time      0.2773
  RMM-DIIS:  cpu time      1.2314: real time      1.2404
    ORTHCH:  cpu time      0.0564: real time      0.0568
       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      1.6898: real time      1.7017

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.5891498E-03  (-0.6312256E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0048349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  0.6787  0.6787

  free energy =  -0.180728650980E+04  energy without entropy=  -0.180728650980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      0.9392: real time      0.9461
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3017: real time      1.3109

 eigenvalue-minimisations  :  1339
 total energy-change (2. order) :-0.6028129E-04  (-0.9429662E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0048349 magnetization 

  free energy =  -0.180728657008E+04  energy without entropy=  -0.180728657008E+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      0.6253: real time      0.6326
    FORCOR:  cpu time      0.1180: real time      0.1184
    FORHAR:  cpu time      0.0510: 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  =     -1807.28657008 eV

  energy  without entropy=    -1807.28657008  energy(sigma->0) =    -1807.28657008
 
 d Force = 0.4259483E-01[-0.405E-01, 0.126E+00]  d Energy = 0.4269492E-01-0.100E-03
 d Force =-0.2192484E+00[-0.527E+00, 0.881E-01]  d Ewald  =-0.2198026E+00 0.554E-03


--------------------------------------------------------------------------------------------------------


    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     9.842365    1.280857
  FORCE total and by dimension   22.185090    9.069336
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.286570  see above
  kinetic energy EKIN   =        17.077807
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.208763 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.981
    WAVPRE:  cpu time      0.1868: real time      0.2309
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135953.12 KBytes
  max/ min on nodes  :       6995.26       4288.69

    ORTHCH:  cpu time      0.2259: real time      0.2272
     LOOP+:  cpu time      8.6224: real time      8.7643


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.2681: real time      2.2841
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.3940: real time      2.4108

 eigenvalue-minimisations  :  2172
 total energy-change (2. order) :-0.2213672E-01  (-0.5113066E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0017228 magnetization 

  free energy =  -0.180730864652E+04  energy without entropy=  -0.180730864652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0215: real time      1.0286
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.4332: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4373782E-02  (-0.4424680E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0036459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5319
  0.5319

  free energy =  -0.180731302030E+04  energy without entropy=  -0.180731302030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0618
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2645: real time      0.2661
  RMM-DIIS:  cpu time      1.1841: real time      1.1930
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6311: real time      1.6435

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.5725609E-03  (-0.6261537E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0048704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  0.6687  0.6687

  free energy =  -0.180731359287E+04  energy without entropy=  -0.180731359287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      0.9628: real time      0.9700
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3225: real time      1.3319

 eigenvalue-minimisations  :  1343
 total energy-change (2. order) :-0.6806655E-04  (-0.9841782E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0048704 magnetization 

  free energy =  -0.180731366093E+04  energy without entropy=  -0.180731366093E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5863: real time      0.5896
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1807.31366093 eV

  energy  without entropy=    -1807.31366093  energy(sigma->0) =    -1807.31366093
 
 d Force = 0.2719047E-01[-0.599E-01, 0.114E+00]  d Energy = 0.2709085E-01 0.996E-04
 d Force =-0.3323118E+00[-0.643E+00,-0.213E-01]  d Ewald  =-0.3331861E+00 0.874E-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     8.821683    1.251135
  FORCE total and by dimension   21.670301    8.070529
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.313661  see above
  kinetic energy EKIN   =        17.103750
  kin. lattice  EKIN_LAT=         0.000000  (temperature  442.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.209911 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1954: real time      0.2031
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135962.92 KBytes
  max/ min on nodes  :       6999.82       4289.31

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.1315: real time      8.1989


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.2962: real time      2.3122
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4201: real time      2.4368

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) : 0.9774817E-02  (-0.6210846E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0022061 magnetization 

  free energy =  -0.180730381805E+04  energy without entropy=  -0.180730381805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1077: real time      0.1089
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.0177: real time      1.0256
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0037: real time      0.0039
    CHARGE:  cpu time      0.0741: real time      0.0747
    MIXING:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      1.5061: real time      1.5179

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5102194E-02  (-0.5192072E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0039495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5570
  0.5570

  free energy =  -0.180730892024E+04  energy without entropy=  -0.180730892024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0725
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2314
  RMM-DIIS:  cpu time      1.2372: real time      1.2460
    ORTHCH:  cpu time      0.0584: real time      0.0588
       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      1.6607: real time      1.6739

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.6231837E-03  (-0.6873044E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0052080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  0.7584  0.7584

  free energy =  -0.180730954343E+04  energy without entropy=  -0.180730954343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0865
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2901: real time      0.2921
  RMM-DIIS:  cpu time      1.0705: real time      1.0786
    ORTHCH:  cpu time      0.0609: real time      0.0612
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5832: real time      1.5945

 eigenvalue-minimisations  :  1396
 total energy-change (2. order) :-0.7243309E-04  (-0.1134886E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0052417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6988
  0.8605  0.8605  0.3753

  free energy =  -0.180730961586E+04  energy without entropy=  -0.180730961586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0632
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2578: real time      0.2596
  RMM-DIIS:  cpu time      0.7475: real time      0.7528
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1409: real time      1.1489

 eigenvalue-minimisations  :   958
 total energy-change (2. order) :-0.1462811E-04  (-0.2022025E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0052417 magnetization 

  free energy =  -0.180730963049E+04  energy without entropy=  -0.180730963049E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0423: real time      0.0425
    FORNL :  cpu time      0.6317: real time      0.6353
    FORCOR:  cpu time      0.1067: real time      0.1071
    FORHAR:  cpu time      0.0534: real time      0.0536
    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  =     -1807.30963049 eV

  energy  without entropy=    -1807.30963049  energy(sigma->0) =    -1807.30963049
 
 d Force =-0.3797925E-02[-0.925E-01, 0.849E-01]  d Energy =-0.4030445E-02 0.233E-03
 d Force =-0.4697242E+00[-0.779E+00,-0.160E+00]  d Ewald  =-0.4708307E+00 0.111E-02


--------------------------------------------------------------------------------------------------------


    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     7.814605    1.231679
  FORCE total and by dimension   21.333298    7.071402
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.309630  see above
  kinetic energy EKIN   =        17.099190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  442.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.210441 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1919: real time      0.2264
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135963.23 KBytes
  max/ min on nodes  :       6999.66       4290.13

    ORTHCH:  cpu time      0.2333: real time      0.2347
     LOOP+:  cpu time      9.7362: real time      9.8433


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.3660: real time      2.3824
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.4927: real time      2.5100

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) : 0.4775631E-01  (-0.5158026E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0033081 magnetization 

  free energy =  -0.180726185955E+04  energy without entropy=  -0.180726185955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0839
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.0224: real time      1.0300
    ORTHCH:  cpu time      0.0570: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4535: real time      1.4649

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5625682E-02  (-0.5706515E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0054084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5830
  0.5830

  free energy =  -0.180726748523E+04  energy without entropy=  -0.180726748523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0632
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2015: real time      1.2102
    ORTHCH:  cpu time      0.0566: real time      0.0570
       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      1.6098: real time      1.6255

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.7752262E-03  (-0.8501866E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0068888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7327
  0.7327  0.7327

  free energy =  -0.180726826046E+04  energy without entropy=  -0.180726826046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      0.9836: real time      0.9909
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3961: real time      1.4058

 eigenvalue-minimisations  :  1405
 total energy-change (2. order) :-0.7679143E-04  (-0.1154682E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0067825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  0.8115  0.8115  0.3712

  free energy =  -0.180726833725E+04  energy without entropy=  -0.180726833725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2764: real time      0.2780
  RMM-DIIS:  cpu time      0.6888: real time      0.6938
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0938: real time      1.1012

 eigenvalue-minimisations  :   949
 total energy-change (2. order) :-0.1351774E-04  (-0.1871775E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0067825 magnetization 

  free energy =  -0.180726835077E+04  energy without entropy=  -0.180726835077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0532
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5872: real time      0.5906
    FORCOR:  cpu time      0.1016: real time      0.1026
    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  =     -1807.26835077 eV

  energy  without entropy=    -1807.26835077  energy(sigma->0) =    -1807.26835077
 
 d Force =-0.4107554E-01[-0.128E+00, 0.462E-01]  d Energy =-0.4127972E-01 0.204E-03
 d Force =-0.6109453E+00[-0.914E+00,-0.308E+00]  d Ewald  =-0.6121627E+00 0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: 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     6.875848    1.222550
  FORCE total and by dimension   21.175184    6.125157
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0007

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.268351  see above
  kinetic energy EKIN   =        17.057818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.210533 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1880: real time      0.2285
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135966.85 KBytes
  max/ min on nodes  :       7000.87       4289.83

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      9.3945: real time      9.5091


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.4395: real time      2.4582
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.5644: real time      2.5839

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.8280805E-01  (-0.6226792E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0067728 magnetization 

  free energy =  -0.180718552920E+04  energy without entropy=  -0.180718552920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0815
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0225: real time      1.0297
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.4569: real time      1.4667

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5836455E-02  (-0.5896093E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0078023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270

  free energy =  -0.180719136566E+04  energy without entropy=  -0.180719136566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.1796: real time      1.1909
    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      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5932: real time      1.6072

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.7198804E-03  (-0.8002508E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0086279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  0.8045  0.8045

  free energy =  -0.180719208554E+04  energy without entropy=  -0.180719208554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0864: real time      1.0949
    ORTHCH:  cpu time      0.0536: real time      0.0600
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4928: real time      1.5100

 eigenvalue-minimisations  :  1401
 total energy-change (2. order) :-0.8324357E-04  (-0.1130694E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0086177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  0.9586  0.9586  0.4918

  free energy =  -0.180719216878E+04  energy without entropy=  -0.180719216878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0581
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.6779: real time      0.6830
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0355: real time      1.0428

 eigenvalue-minimisations  :   946
 total energy-change (2. order) :-0.1483562E-04  (-0.1857248E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0086177 magnetization 

  free energy =  -0.180719218362E+04  energy without entropy=  -0.180719218362E+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      0.5851: real time      0.5888
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1807.19218362 eV

  energy  without entropy=    -1807.19218362  energy(sigma->0) =    -1807.19218362
 
 d Force =-0.7582073E-01[-0.160E+00, 0.799E-02]  d Energy =-0.7616715E-01 0.346E-03
 d Force =-0.7377535E+00[-0.103E+01,-0.445E+00]  d Ewald  =-0.7389571E+00 0.120E-02


--------------------------------------------------------------------------------------------------------


    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     6.292550    1.221727
  FORCE total and by dimension   21.160936    6.226004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.192184  see above
  kinetic energy EKIN   =        16.982050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.210133 eV

  maximum distance moved by ions :      0.26E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   441.305
 mean temperature <T/S>/<1/S>  :   441.305

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1976: real time      0.2122
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135970.83 KBytes
  max/ min on nodes  :       6999.43       4291.59

    ORTHCH:  cpu time      0.2241: real time      0.2258
     LOOP+:  cpu time      9.4966: real time      9.5904


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.2662: real time      2.2833
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.3911: real time      2.4091

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.1089262E+00  (-0.6217096E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0088620 magnetization 

  free energy =  -0.180708324258E+04  energy without entropy=  -0.180708324258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2317: real time      0.2336
  RMM-DIIS:  cpu time      1.0167: real time      1.0242
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0772: real time      0.0775
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      1.4620: real time      1.4727

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5612804E-02  (-0.5722722E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0102477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  0.7967

  free energy =  -0.180708885539E+04  energy without entropy=  -0.180708885539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.1797: real time      1.1889
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.5911: real time      1.6027

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.5798443E-03  (-0.6632403E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0112185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9142
  0.9142  0.9142

  free energy =  -0.180708943523E+04  energy without entropy=  -0.180708943523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2416: real time      0.2433
  RMM-DIIS:  cpu time      0.9917: real time      0.9996
    ORTHCH:  cpu time      0.0575: real time      0.0578
       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      1.4134: real time      1.4241

 eigenvalue-minimisations  :  1401
 total energy-change (2. order) :-0.8212295E-04  (-0.1088181E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0111582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9187
  1.0629  1.0629  0.6302

  free energy =  -0.180708951735E+04  energy without entropy=  -0.180708951735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      0.7002: real time      0.7062
    ORTHCH:  cpu time      0.0624: real time      0.0628
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0644: real time      1.0728

 eigenvalue-minimisations  :   941
 total energy-change (2. order) :-0.1411272E-04  (-0.1611907E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0111582 magnetization 

  free energy =  -0.180708953147E+04  energy without entropy=  -0.180708953147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0628: real time      0.0635
    FORLOC:  cpu time      0.0457: real time      0.0459
    FORNL :  cpu time      0.6750: real time      0.6790
    FORCOR:  cpu time      0.1135: real time      0.1141
    FORHAR:  cpu time      0.0566: real time      0.0569
    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  =     -1807.08953147 eV

  energy  without entropy=    -1807.08953147  energy(sigma->0) =    -1807.08953147
 
 d Force =-0.1023423E+00[-0.182E+00,-0.228E-01]  d Energy =-0.1026522E+00 0.310E-03
 d Force =-0.8379092E+00[-0.112E+01,-0.557E+00]  d Ewald  =-0.8389532E+00 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0817


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.556537    1.225708
  FORCE total and by dimension   21.229888    6.510115
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.089531  see above
  kinetic energy EKIN   =        16.879958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.209573 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.2010: real time      0.2450
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135963.53 KBytes
  max/ min on nodes  :       6996.55       4291.23

    ORTHCH:  cpu time      0.2444: real time      0.2460
     LOOP+:  cpu time      9.4351: real time      9.5508


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.2586: real time      2.2758
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.3879: real time      2.4060

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.1245420E+00  (-0.5143043E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0121634 magnetization 

  free energy =  -0.180696497537E+04  energy without entropy=  -0.180696497537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2417: real time      0.2433
  RMM-DIIS:  cpu time      1.0722: real time      1.0802
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4961: real time      1.5069

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5355998E-02  (-0.5444782E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0135467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7548
  0.7548

  free energy =  -0.180697033137E+04  energy without entropy=  -0.180697033137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.1885: real time      1.1979
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6042: real time      1.6162

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.5837593E-03  (-0.6675305E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0144316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7183
  0.7183  0.7183

  free energy =  -0.180697091513E+04  energy without entropy=  -0.180697091513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      0.9544: real time      0.9615
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3146: real time      1.3241

 eigenvalue-minimisations  :  1355
 total energy-change (2. order) :-0.7732926E-04  (-0.9734164E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0144316 magnetization 

  free energy =  -0.180697099246E+04  energy without entropy=  -0.180697099246E+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      0.5845: real time      0.5881
    FORCOR:  cpu time      0.1019: real time      0.1024
    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  =     -1806.97099246 eV

  energy  without entropy=    -1806.97099246  energy(sigma->0) =    -1806.97099246
 
 d Force =-0.1182053E+00[-0.193E+00,-0.430E-01]  d Energy =-0.1185390E+00 0.334E-03
 d Force =-0.9063025E+00[-0.118E+01,-0.637E+00]  d Ewald  =-0.9070993E+00 0.797E-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     6.731831    1.230820
  FORCE total and by dimension   21.318425    6.696950
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.970992  see above
  kinetic energy EKIN   =        16.762052
  kin. lattice  EKIN_LAT=         0.000000  (temperature  433.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.208941 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1956: real time      0.2026
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135960.65 KBytes
  max/ min on nodes  :       6993.61       4293.12

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.1534: real time      8.2524


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.4711: real time      2.4885
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.5952: real time      2.6135

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) : 0.1302817E+00  (-0.6364768E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0166919 magnetization 

  free energy =  -0.180684063342E+04  energy without entropy=  -0.180684063342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2363: real time      0.2379
  RMM-DIIS:  cpu time      1.0255: real time      1.0328
    ORTHCH:  cpu time      0.0566: 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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4439: real time      1.4538

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5642772E-02  (-0.5670963E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0173478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4650
  0.4650

  free energy =  -0.180684627619E+04  energy without entropy=  -0.180684627619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0726
    SETDIJ:  cpu time      0.0165: real time      0.0165
    EDDIAG:  cpu time      0.2830: real time      0.2847
  RMM-DIIS:  cpu time      1.1809: real time      1.1897
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6631: real time      1.6749

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6863015E-03  (-0.7485381E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0178751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4719
  0.4719  0.4719

  free energy =  -0.180684696249E+04  energy without entropy=  -0.180684696249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2307: real time      0.2324
  RMM-DIIS:  cpu time      0.9804: real time      0.9884
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3890: real time      1.3997

 eigenvalue-minimisations  :  1405
 total energy-change (2. order) :-0.9524936E-04  (-0.1131571E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0179707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6367
  0.5171  0.6965  0.6965

  free energy =  -0.180684705774E+04  energy without entropy=  -0.180684705774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.6812: real time      0.6906
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0375: real time      1.0492

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.8934185E-05  (-0.1798596E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0179707 magnetization 

  free energy =  -0.180684706667E+04  energy without entropy=  -0.180684706667E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5818: real time      0.5853
    FORCOR:  cpu time      0.1020: real time      0.1024
    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  =     -1806.84706667 eV

  energy  without entropy=    -1806.84706667  energy(sigma->0) =    -1806.84706667
 
 d Force =-0.1238793E+00[-0.196E+00,-0.522E-01]  d Energy =-0.1239258E+00 0.465E-04
 d Force =-0.9443394E+00[-0.120E+01,-0.684E+00]  d Ewald  =-0.9448387E+00 0.499E-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     6.804474    1.234197
  FORCE total and by dimension   21.376915    6.775334
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.847067  see above
  kinetic energy EKIN   =        16.638407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.208660 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.2160: real time      0.2670
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135966.11 KBytes
  max/ min on nodes  :       6994.28       4293.70

    ORTHCH:  cpu time      0.2290: real time      0.2305
     LOOP+:  cpu time      9.5032: real time      9.6271


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0626
    SETDIJ:  cpu time      0.0131: real time      0.0134
     EDDAV:  cpu time      2.4466: real time      2.4650
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.5821: real time      2.6017

 eigenvalue-minimisations  :  2124
 total energy-change (2. order) : 0.1271569E+00  (-0.4713461E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0197394 magnetization 

  free energy =  -0.180671990081E+04  energy without entropy=  -0.180671990081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2473: real time      0.2489
  RMM-DIIS:  cpu time      1.0664: real time      1.0742
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5003: real time      1.5109

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5003518E-02  (-0.5060350E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0211076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5815
  0.5815

  free energy =  -0.180672490433E+04  energy without entropy=  -0.180672490433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2371: real time      0.2386
  RMM-DIIS:  cpu time      1.1870: real time      1.1960
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6070: real time      1.6187

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6077548E-03  (-0.6597376E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0219103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9584
  0.9584  0.9584

  free energy =  -0.180672551208E+04  energy without entropy=  -0.180672551208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      0.9849: real time      0.9921
    ORTHCH:  cpu time      0.0570: real time      0.0574
       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      1.3960: real time      1.4061

 eigenvalue-minimisations  :  1423
 total energy-change (2. order) :-0.7933200E-04  (-0.1048151E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0215977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0130
  1.2460  1.2460  0.5472

  free energy =  -0.180672559141E+04  energy without entropy=  -0.180672559141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0870
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2318: real time      0.2339
  RMM-DIIS:  cpu time      0.7299: real time      0.7368
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1169: real time      1.1268

 eigenvalue-minimisations  :   940
 total energy-change (2. order) :-0.1502840E-04  (-0.1698136E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0215977 magnetization 

  free energy =  -0.180672560644E+04  energy without entropy=  -0.180672560644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0504: real time      0.0505
    FORNL :  cpu time      0.6126: real time      0.6163
    FORCOR:  cpu time      0.1033: real time      0.1037
    FORHAR:  cpu time      0.0512: real time      0.0514
    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  =     -1806.72560644 eV

  energy  without entropy=    -1806.72560644  energy(sigma->0) =    -1806.72560644
 
 d Force =-0.1215439E+00[-0.191E+00,-0.525E-01]  d Energy =-0.1214602E+00-0.837E-04
 d Force =-0.9583842E+00[-0.121E+01,-0.704E+00]  d Ewald  =-0.9585782E+00 0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1013


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.766017    1.233901
  FORCE total and by dimension   21.371797    6.738664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.725606  see above
  kinetic energy EKIN   =        16.516950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.208656 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1879: real time      0.2318
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135966.00 KBytes
  max/ min on nodes  :       6994.10       4295.38

    ORTHCH:  cpu time      0.2265: real time      0.2279
     LOOP+:  cpu time      9.6152: real time      9.7322


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.5299: real time      3.5497
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.6541: real time      3.6749

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) : 0.1203970E+00  (-0.4415858E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0232733 magnetization 

  free energy =  -0.180660519446E+04  energy without entropy=  -0.180660519446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2326: real time      0.2343
  RMM-DIIS:  cpu time      1.0153: real time      1.0230
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4387

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4781945E-02  (-0.5113669E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0251197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0565
  1.0565

  free energy =  -0.180660997640E+04  energy without entropy=  -0.180660997640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2295
  RMM-DIIS:  cpu time      1.2285: real time      1.2378
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6360: real time      1.6481

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.5929683E-03  (-0.6473186E-03)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0260941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1022
  1.1022  1.1022

  free energy =  -0.180661056937E+04  energy without entropy=  -0.180661056937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0847
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2248: real time      0.2264
  RMM-DIIS:  cpu time      1.0428: real time      1.0526
    ORTHCH:  cpu time      0.0623: real time      0.0627
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0645: real time      0.0649
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4916: real time      1.5052

 eigenvalue-minimisations  :  1442
 total energy-change (2. order) :-0.7646156E-04  (-0.1048994E-03)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0259230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0731
  0.9101  1.1546  1.1546

  free energy =  -0.180661064583E+04  energy without entropy=  -0.180661064583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0734
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2668: real time      0.2687
  RMM-DIIS:  cpu time      0.7431: real time      0.7484
    ORTHCH:  cpu time      0.0605: real time      0.0610
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1484: real time      1.1658

 eigenvalue-minimisations  :   935
 total energy-change (2. order) :-0.1513580E-04  (-0.1540148E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0259230 magnetization 

  free energy =  -0.180661066097E+04  energy without entropy=  -0.180661066097E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0600: real time      0.0603
    FORLOC:  cpu time      0.0435: real time      0.0436
    FORNL :  cpu time      0.6382: real time      0.6422
    FORCOR:  cpu time      0.1080: real time      0.1084
    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  =     -1806.61066097 eV

  energy  without entropy=    -1806.61066097  energy(sigma->0) =    -1806.61066097
 
 d Force =-0.1149289E+00[-0.183E+00,-0.468E-01]  d Energy =-0.1149455E+00 0.166E-04
 d Force =-0.9577007E+00[-0.121E+01,-0.705E+00]  d Ewald  =-0.9576059E+00-0.948E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0803: 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     6.625309    1.229668
  FORCE total and by dimension   21.298471    6.597171
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.610661  see above
  kinetic energy EKIN   =        16.401957
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.208704 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.2023: real time      0.2097
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135969.46 KBytes
  max/ min on nodes  :       6993.95       4294.57

    ORTHCH:  cpu time      0.2381: real time      0.2395
     LOOP+:  cpu time     10.8145: real time     10.9087


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6384: real time      2.6572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7651: real time      2.7847

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.1132551E+00  (-0.3425183E-02)
 number of electron    1200.0000050 magnetization 
 augmentation part      -32.0287637 magnetization 

  free energy =  -0.180649739070E+04  energy without entropy=  -0.180649739070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      1.0781: real time      1.0874
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0657: real time      0.0663
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5066: real time      1.5190

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4055323E-02  (-0.4098267E-02)
 number of electron    1200.0000050 magnetization 
 augmentation part      -32.0299238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6133
  0.6133

  free energy =  -0.180650144602E+04  energy without entropy=  -0.180650144602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.3872: real time      1.3962
    ORTHCH:  cpu time      0.0563: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7968: real time      1.8085

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.4937342E-03  (-0.5412168E-03)
 number of electron    1200.0000050 magnetization 
 augmentation part      -32.0305207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5715
  0.5715  0.5715

  free energy =  -0.180650193976E+04  energy without entropy=  -0.180650193976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0852
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.9512: real time      0.9578
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3320: real time      1.3409

 eigenvalue-minimisations  :  1315
 total energy-change (2. order) :-0.6810970E-04  (-0.8126814E-04)
 number of electron    1200.0000050 magnetization 
 augmentation part      -32.0305207 magnetization 

  free energy =  -0.180650200787E+04  energy without entropy=  -0.180650200787E+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      0.5862: real time      0.5896
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1806.50200787 eV

  energy  without entropy=    -1806.50200787  energy(sigma->0) =    -1806.50200787
 
 d Force =-0.1088800E+00[-0.178E+00,-0.398E-01]  d Energy =-0.1086531E+00-0.227E-03
 d Force =-0.9516966E+00[-0.121E+01,-0.698E+00]  d Ewald  =-0.9513626E+00-0.334E-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     6.389208    1.222234
  FORCE total and by dimension   21.169718    6.357490
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.502008  see above
  kinetic energy EKIN   =        16.292890
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.209118 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1938: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135961.92 KBytes
  max/ min on nodes  :       6993.51       4294.77

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.7501: real time      8.8210


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6501: real time      2.6685
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7746: real time      2.7939

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1103237E+00  (-0.4242877E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0331992 magnetization 

  free energy =  -0.180639161609E+04  energy without entropy=  -0.180639161609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2324
  RMM-DIIS:  cpu time      1.0215: real time      1.0287
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3897070E-02  (-0.3934244E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0344217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1254
  0.1254

  free energy =  -0.180639551316E+04  energy without entropy=  -0.180639551316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.1854: real time      1.1939
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5981: real time      1.6090

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.5471275E-03  (-0.5616175E-03)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0351901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3595
  0.3595  0.3595

  free energy =  -0.180639606029E+04  energy without entropy=  -0.180639606029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      0.9581: real time      0.9647
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3173: real time      1.3262

 eigenvalue-minimisations  :  1333
 total energy-change (2. order) :-0.6030637E-04  (-0.8241470E-04)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.0351901 magnetization 

  free energy =  -0.180639612060E+04  energy without entropy=  -0.180639612060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5791: real time      0.5877
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0493: 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  =     -1806.39612060 eV

  energy  without entropy=    -1806.39612060  energy(sigma->0) =    -1806.39612060
 
 d Force =-0.1066824E+00[-0.177E+00,-0.362E-01]  d Energy =-0.1058873E+00-0.795E-03
 d Force =-0.9477409E+00[-0.121E+01,-0.690E+00]  d Ewald  =-0.9472326E+00-0.508E-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     6.068229    1.212641
  FORCE total and by dimension   21.003557    6.030439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.396121  see above
  kinetic energy EKIN   =        16.185937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.210183 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1864: real time      0.2232
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135951.41 KBytes
  max/ min on nodes  :       6990.89       4293.34

    ORTHCH:  cpu time      0.2262: real time      0.2279
     LOOP+:  cpu time      8.4596: real time      8.5626


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7503: real time      2.7688
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8748: real time      2.8941

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1133151E+00  (-0.3295415E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.0377623 magnetization 

  free energy =  -0.180628274520E+04  energy without entropy=  -0.180628274520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      1.0173: real time      1.0249
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3681024E-02  (-0.3751853E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.0394561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4513
  0.4513

  free energy =  -0.180628642623E+04  energy without entropy=  -0.180628642623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      1.1795: real time      1.1881
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5928: real time      1.6038

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.6459611E-03  (-0.5951002E-03)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.0405165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2418
  0.7897  1.6940

  free energy =  -0.180628707219E+04  energy without entropy=  -0.180628707219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      1.1166: real time      1.1255
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0634: real time      0.0637
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5469: real time      1.5585

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1539688E-03  (-0.1354879E-03)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.0414010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2520
  2.3575  0.9920  0.4065

  free energy =  -0.180628722616E+04  energy without entropy=  -0.180628722616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.3171: real time      0.3191
  RMM-DIIS:  cpu time      0.7964: real time      0.8020
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0595: real time      0.0603
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3104: real time      1.3199

 eigenvalue-minimisations  :  1026
 total energy-change (2. order) : 0.1410584E-03  (-0.3265828E-04)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.0414506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0918
  2.3938  1.0082  0.4826  0.4826

  free energy =  -0.180628708510E+04  energy without entropy=  -0.180628708510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0645
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2543: real time      0.2560
  RMM-DIIS:  cpu time      0.7070: real time      0.7121
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0972: real time      1.1049

 eigenvalue-minimisations  :   917
 total energy-change (2. order) : 0.4827998E-04  (-0.1099095E-04)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.0414506 magnetization 

  free energy =  -0.180628703682E+04  energy without entropy=  -0.180628703682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0564
    FORLOC:  cpu time      0.0411: real time      0.0413
    FORNL :  cpu time      0.6162: real time      0.6197
    FORCOR:  cpu time      0.1045: real time      0.1049
    FORHAR:  cpu time      0.0518: real time      0.0520
    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  =     -1806.28703682 eV

  energy  without entropy=    -1806.28703682  energy(sigma->0) =    -1806.28703682
 
 d Force =-0.1098005E+00[-0.182E+00,-0.376E-01]  d Energy =-0.1090838E+00-0.717E-03
 d Force =-0.9503047E+00[-0.121E+01,-0.687E+00]  d Ewald  =-0.9496970E+00-0.608E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0808: 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     5.675749    1.202627
  FORCE total and by dimension   20.830110    5.628996
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.287037  see above
  kinetic energy EKIN   =        16.075847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.211189 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1901: real time      0.2287
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.51 KBytes
  max/ min on nodes  :       6989.02       4291.77

    ORTHCH:  cpu time      0.2328: real time      0.2342
     LOOP+:  cpu time     11.2576: real time     11.3769


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8512: real time      2.8709
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9763: real time      2.9969

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1223952E+00  (-0.3236566E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0466472 magnetization 

  free energy =  -0.180616468994E+04  energy without entropy=  -0.180616468994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0629
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.0195: real time      1.0270
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.4347: real time      1.4454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2704632E-02  (-0.3545964E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0463886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4270
  1.4270

  free energy =  -0.180616739457E+04  energy without entropy=  -0.180616739457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2037: real time      1.2133
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6133: real time      1.6254

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4470035E-03  (-0.5309695E-03)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0454752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5580
  1.0294  2.0865

  free energy =  -0.180616784158E+04  energy without entropy=  -0.180616784158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      0.9543: real time      0.9611
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3123: real time      1.3217

 eigenvalue-minimisations  :  1371
 total energy-change (2. order) :-0.5685338E-04  (-0.8119940E-04)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0454752 magnetization 

  free energy =  -0.180616789843E+04  energy without entropy=  -0.180616789843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5859
    FORCOR:  cpu time      0.1012: real time      0.1014
    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  =     -1806.16789843 eV

  energy  without entropy=    -1806.16789843  energy(sigma->0) =    -1806.16789843
 
 d Force =-0.1194028E+00[-0.194E+00,-0.447E-01]  d Energy =-0.1191384E+00-0.264E-03
 d Force =-0.9597099E+00[-0.123E+01,-0.691E+00]  d Ewald  =-0.9590864E+00-0.624E-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     5.248097    1.194960
  FORCE total and by dimension   20.697318    5.189439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.167898  see above
  kinetic energy EKIN   =        15.956239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.211659 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1931: real time      0.2010
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135937.01 KBytes
  max/ min on nodes  :       6988.59       4293.05

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.6803: real time      8.7528


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      3.1572: real time      3.1822
       DOS:  cpu time      0.0004: 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      3.2888: real time      3.3147

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1374756E+00  (-0.2869568E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0466178 magnetization 

  free energy =  -0.180603036602E+04  energy without entropy=  -0.180603036602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0633
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2561: real time      0.2578
  RMM-DIIS:  cpu time      1.0651: real time      1.0726
    ORTHCH:  cpu time      0.0589: real time      0.0592
       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      1.5110: real time      1.5223

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2513398E-02  (-0.3652467E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0498265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8606
  0.8606

  free energy =  -0.180603287941E+04  energy without entropy=  -0.180603287941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2434: real time      0.2450
  RMM-DIIS:  cpu time      1.1856: real time      1.1940
    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      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6107: real time      1.6218

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4940321E-03  (-0.5867734E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0516932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2835
  1.2835  1.2835

  free energy =  -0.180603337345E+04  energy without entropy=  -0.180603337345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2368: real time      0.2383
  RMM-DIIS:  cpu time      1.0322: real time      1.0393
    ORTHCH:  cpu time      0.0570: real time      0.0572
       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      1.4515: real time      1.4613

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) : 0.3350979E-05  (-0.1221598E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0509015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1190
  1.4089  1.4089  0.5392

  free energy =  -0.180603337010E+04  energy without entropy=  -0.180603337010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      0.7156: real time      0.7205
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0795: real time      1.0869

 eigenvalue-minimisations  :   995
 total energy-change (2. order) :-0.1834288E-04  (-0.2698544E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0509015 magnetization 

  free energy =  -0.180603338844E+04  energy without entropy=  -0.180603338844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6341: real time      0.6377
    FORCOR:  cpu time      0.1022: real time      0.1025
    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  =     -1806.03338844 eV

  energy  without entropy=    -1806.03338844  energy(sigma->0) =    -1806.03338844
 
 d Force =-0.1347765E+00[-0.211E+00,-0.584E-01]  d Energy =-0.1345100E+00-0.266E-03
 d Force =-0.9715972E+00[-0.124E+01,-0.699E+00]  d Ewald  =-0.9710246E+00-0.573E-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     4.789711    1.190871
  FORCE total and by dimension   20.626488    4.714258
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.033388  see above
  kinetic energy EKIN   =        15.821400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.211989 eV

  maximum distance moved by ions :      0.24E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   423.120
 mean temperature <T/S>/<1/S>  :   423.120

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.2095: real time      0.2526
    FEWALD:  cpu time      0.0163: real time      0.0164

 real space projection operators:
  total allocation   :     135941.41 KBytes
  max/ min on nodes  :       6986.90       4296.33

    ORTHCH:  cpu time      0.2305: real time      0.2319
     LOOP+:  cpu time     10.4041: real time     10.5244


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.9042: real time      2.9248
       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      3.0285: real time      3.0500

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1567787E+00  (-0.2480619E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0565375 magnetization 

  free energy =  -0.180587659135E+04  energy without entropy=  -0.180587659135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0199: real time      1.0279
    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      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4435

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3062263E-02  (-0.3130506E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0573306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5722
  0.5722

  free energy =  -0.180587965361E+04  energy without entropy=  -0.180587965361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.1659: real time      1.1752
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5772: real time      1.5891

 eigenvalue-minimisations  :  1727
 total energy-change (2. order) :-0.4069661E-03  (-0.4383225E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0575865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6897
  0.6897  0.6897

  free energy =  -0.180588006058E+04  energy without entropy=  -0.180588006058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.9199: real time      0.9272
    ORTHCH:  cpu time      0.0626: real time      0.0629
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2845: real time      1.2941

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.3909934E-04  (-0.6679460E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0575865 magnetization 

  free energy =  -0.180588009968E+04  energy without entropy=  -0.180588009968E+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      0.5853: real time      0.5890
    FORCOR:  cpu time      0.1008: real time      0.1015
    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  =     -1805.88009968 eV

  energy  without entropy=    -1805.88009968  energy(sigma->0) =    -1805.88009968
 
 d Force =-0.1536732E+00[-0.231E+00,-0.760E-01]  d Energy =-0.1532888E+00-0.384E-03
 d Force =-0.9775648E+00[-0.125E+01,-0.703E+00]  d Ewald  =-0.9771097E+00-0.455E-03


--------------------------------------------------------------------------------------------------------


    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     4.860413    1.192066
  FORCE total and by dimension   20.647193    4.589961
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.880100  see above
  kinetic energy EKIN   =        15.667860
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.212240 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1928: real time      0.2004
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135947.36 KBytes
  max/ min on nodes  :       6985.70       4297.66

    ORTHCH:  cpu time      0.2311: real time      0.2328
     LOOP+:  cpu time      8.6768: real time      8.7495


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.9951: real time      3.0207
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0592: real time      0.0595
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1276: real time      3.1541

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1751562E+00  (-0.2864624E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0635576 magnetization 

  free energy =  -0.180570490441E+04  energy without entropy=  -0.180570490441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0839
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.3009: real time      0.3028
  RMM-DIIS:  cpu time      1.0737: real time      1.0814
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0547: real time      0.0551
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5811: real time      1.5963

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2878344E-02  (-0.2918680E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0632827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4513
  0.4513

  free energy =  -0.180570778275E+04  energy without entropy=  -0.180570778275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2394: real time      0.2414
  RMM-DIIS:  cpu time      1.2098: real time      1.2188
    ORTHCH:  cpu time      0.0574: 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      1.6317: real time      1.6438

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4688336E-03  (-0.4771422E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0630490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483  0.6483

  free energy =  -0.180570825158E+04  energy without entropy=  -0.180570825158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.9021: real time      0.9085
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2606: real time      1.2693

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.4722197E-04  (-0.5730831E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0630490 magnetization 

  free energy =  -0.180570829881E+04  energy without entropy=  -0.180570829881E+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      0.5868: real time      0.5903
    FORCOR:  cpu time      0.1024: real time      0.1038
    FORHAR:  cpu time      0.0498: real time      0.0836
    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  =     -1805.70829881 eV

  energy  without entropy=    -1805.70829881  energy(sigma->0) =    -1805.70829881
 
 d Force =-0.1724153E+00[-0.250E+00,-0.951E-01]  d Energy =-0.1718009E+00-0.614E-03
 d Force =-0.9660833E+00[-0.124E+01,-0.692E+00]  d Ewald  =-0.9657721E+00-0.311E-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     5.287788    1.198499
  FORCE total and by dimension   20.758614    4.979698
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.708299  see above
  kinetic energy EKIN   =        15.495767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.212532 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1868: real time      0.2312
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135939.96 KBytes
  max/ min on nodes  :       6986.51       4295.85

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.9448: real time      9.0994


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8713: real time      2.8918
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9957: real time      3.0170

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1897321E+00  (-0.3451817E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0688701 magnetization 

  free energy =  -0.180551851947E+04  energy without entropy=  -0.180551851947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0954
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3042: real time      0.3062
  RMM-DIIS:  cpu time      1.0269: real time      1.0343
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5478: real time      1.5584

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3126734E-02  (-0.3330019E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0698186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260

  free energy =  -0.180552164620E+04  energy without entropy=  -0.180552164620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.1880: real time      1.1964
    ORTHCH:  cpu time      0.0559: 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      1.6027: real time      1.6137

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.4842979E-03  (-0.5282100E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0702825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8403
  0.8403  0.8403

  free energy =  -0.180552213050E+04  energy without entropy=  -0.180552213050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      0.9673: real time      0.9749
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3280: real time      1.3379

 eigenvalue-minimisations  :  1399
 total energy-change (2. order) :-0.3234629E-05  (-0.7747427E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0702825 magnetization 

  free energy =  -0.180552213374E+04  energy without entropy=  -0.180552213374E+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      0.5861: real time      0.5894
    FORCOR:  cpu time      0.1021: real time      0.1025
    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  =     -1805.52213374 eV

  energy  without entropy=    -1805.52213374  energy(sigma->0) =    -1805.52213374
 
 d Force =-0.1866061E+00[-0.262E+00,-0.111E+00]  d Energy =-0.1861651E+00-0.441E-03
 d Force =-0.9259920E+00[-0.120E+01,-0.656E+00]  d Ewald  =-0.9258393E+00-0.153E-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     5.634174    1.209235
  FORCE total and by dimension   20.944568    5.293165
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.522134  see above
  kinetic energy EKIN   =        15.309653
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.212481 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1938: real time      0.2019
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135945.15 KBytes
  max/ min on nodes  :       6986.81       4294.73

    ORTHCH:  cpu time      0.2246: real time      0.2261
     LOOP+:  cpu time      8.8241: real time      8.9010


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.0265: real time      3.0493
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0630: real time      0.0633
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1637: real time      3.1874

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) : 0.1959837E+00  (-0.2337960E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0769376 magnetization 

  free energy =  -0.180532614676E+04  energy without entropy=  -0.180532614676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2344
  RMM-DIIS:  cpu time      1.1101: real time      1.1183
    ORTHCH:  cpu time      0.0610: real time      0.0613
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0607: real time      0.0611
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5387: real time      1.5497

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2622235E-02  (-0.2683934E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0759215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7138
  0.7138

  free energy =  -0.180532876900E+04  energy without entropy=  -0.180532876900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0631
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2584: real time      0.2602
  RMM-DIIS:  cpu time      1.2736: real time      1.2827
    ORTHCH:  cpu time      0.0607: real time      0.0610
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0563: real time      0.0566
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7284: real time      1.7406

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.4014622E-03  (-0.4189942E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0753899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8459
  0.8459  0.8459

  free energy =  -0.180532917046E+04  energy without entropy=  -0.180532917046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0619
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2447: real time      0.2463
  RMM-DIIS:  cpu time      0.8932: real time      0.8994
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2708: real time      1.2795

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.4078570E-04  (-0.5450952E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0753899 magnetization 

  free energy =  -0.180532921125E+04  energy without entropy=  -0.180532921125E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0548: real time      0.0551
    FORLOC:  cpu time      0.0401: real time      0.0402
    FORNL :  cpu time      0.5967: real time      0.6057
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1805.32921125 eV

  energy  without entropy=    -1805.32921125  energy(sigma->0) =    -1805.32921125
 
 d Force =-0.1932264E+00[-0.267E+00,-0.120E+00]  d Energy =-0.1929225E+00-0.304E-03
 d Force =-0.8471559E+00[-0.111E+01,-0.583E+00]  d Ewald  =-0.8471451E+00-0.108E-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     5.898194    1.222835
  FORCE total and by dimension   21.180117    5.531241
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.329211  see above
  kinetic energy EKIN   =        15.117027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.212184 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1884: real time      0.2268
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135941.18 KBytes
  max/ min on nodes  :       6985.69       4293.71

    ORTHCH:  cpu time      0.2265: real time      0.2280
     LOOP+:  cpu time      9.0634: real time      9.1738


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.9592: real time      2.9799
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0831: real time      3.1047

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.1930384E+00  (-0.2232658E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0816610 magnetization 

  free energy =  -0.180513613205E+04  energy without entropy=  -0.180513613205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0199: real time      1.0275
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2565199E-02  (-0.2660294E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0819955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7343
  0.7343

  free energy =  -0.180513869725E+04  energy without entropy=  -0.180513869725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.1806: real time      1.1892
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5912: real time      1.6025

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.4092789E-03  (-0.4312172E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0821383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  0.6390  0.6390

  free energy =  -0.180513910653E+04  energy without entropy=  -0.180513910653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2621: real time      0.2636
  RMM-DIIS:  cpu time      0.9190: real time      0.9255
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3091: real time      1.3179

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.3635517E-04  (-0.5717720E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0821383 magnetization 

  free energy =  -0.180513914288E+04  energy without entropy=  -0.180513914288E+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      0.6158: real time      0.6199
    FORCOR:  cpu time      0.1015: real time      0.1020
    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  =     -1805.13914288 eV

  energy  without entropy=    -1805.13914288  energy(sigma->0) =    -1805.13914288
 
 d Force =-0.1903376E+00[-0.261E+00,-0.119E+00]  d Energy =-0.1900684E+00-0.269E-03
 d Force =-0.7229014E+00[-0.979E+00,-0.466E+00]  d Ewald  =-0.7230197E+00 0.118E-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     6.053965    1.236839
  FORCE total and by dimension   21.422674    5.667773
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.139143  see above
  kinetic energy EKIN   =        14.927319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.211824 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.1928: real time      0.2008
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135937.70 KBytes
  max/ min on nodes  :       6985.22       4295.66

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.7969: real time      8.8685


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9323: real time      2.9531
       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      3.0569: real time      3.0785

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1795144E+00  (-0.2336460E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0885930 magnetization 

  free energy =  -0.180495959210E+04  energy without entropy=  -0.180495959210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0180: real time      1.0255
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4308: real time      1.4408

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2505765E-02  (-0.2562763E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0872511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5857
  0.5857

  free energy =  -0.180496209787E+04  energy without entropy=  -0.180496209787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.1942: real time      1.2027
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6057: real time      1.6167

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4494880E-03  (-0.4610879E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0862809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7148
  0.7148  0.7148

  free energy =  -0.180496254735E+04  energy without entropy=  -0.180496254735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2667: real time      0.2699
  RMM-DIIS:  cpu time      0.8652: real time      0.8713
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2599: real time      1.2701

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.3841647E-04  (-0.5533604E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0862809 magnetization 

  free energy =  -0.180496258577E+04  energy without entropy=  -0.180496258577E+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      0.5830: real time      0.5865
    FORCOR:  cpu time      0.1023: real time      0.1027
    FORHAR:  cpu time      0.0531: real time      0.0533
    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  =     -1804.96258577 eV

  energy  without entropy=    -1804.96258577  energy(sigma->0) =    -1804.96258577
 
 d Force =-0.1768721E+00[-0.245E+00,-0.109E+00]  d Energy =-0.1765571E+00-0.315E-03
 d Force =-0.5514347E+00[-0.800E+00,-0.303E+00]  d Ewald  =-0.5516471E+00 0.212E-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     6.106625    1.249067
  FORCE total and by dimension   21.634469    5.707219
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.962586  see above
  kinetic energy EKIN   =        14.751009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.211577 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1878: real time      0.2216
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135929.18 KBytes
  max/ min on nodes  :       6987.53       4297.09

    ORTHCH:  cpu time      0.2252: real time      0.2268
     LOOP+:  cpu time      8.6979: real time      8.8016


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8917: real time      2.9124
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0144: real time      3.0360

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1555676E+00  (-0.2086439E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0910383 magnetization 

  free energy =  -0.180480697978E+04  energy without entropy=  -0.180480697978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.0187: real time      1.0263
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4337: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2173330E-02  (-0.2320141E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0914999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5596
  0.5596

  free energy =  -0.180480915312E+04  energy without entropy=  -0.180480915312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0107: real time      0.0110
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2274: real time      1.2400
    ORTHCH:  cpu time      0.0694: real time      0.0698
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0711: real time      0.0714
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6730: real time      1.6885

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4030847E-03  (-0.4183946E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0920073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8103
  0.8103  0.8103

  free energy =  -0.180480955620E+04  energy without entropy=  -0.180480955620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0973: real time      0.0979
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.9560: real time      0.9631
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3520: real time      1.3614

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.8561714E-05  (-0.5633028E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0920073 magnetization 

  free energy =  -0.180480956476E+04  energy without entropy=  -0.180480956476E+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      0.5868: real time      0.5907
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1804.80956476 eV

  energy  without entropy=    -1804.80956476  energy(sigma->0) =    -1804.80956476
 
 d Force =-0.1533976E+00[-0.219E+00,-0.879E-01]  d Energy =-0.1530210E+00-0.377E-03
 d Force =-0.3366071E+00[-0.579E+00,-0.942E-01]  d Ewald  =-0.3368661E+00 0.259E-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     6.054114    1.257820
  FORCE total and by dimension   21.786086    5.646607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.809565  see above
  kinetic energy EKIN   =        14.598034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.211530 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1923: real time      0.2051
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135932.65 KBytes
  max/ min on nodes  :       6988.41       4298.59

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.8217: real time      8.9020


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.9002: real time      2.9232
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0245: real time      3.0484

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.1244296E+00  (-0.1861914E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0973846 magnetization 

  free energy =  -0.180468512660E+04  energy without entropy=  -0.180468512660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2310: real time      0.2327
  RMM-DIIS:  cpu time      1.0202: real time      1.0278
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4330: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2057913E-02  (-0.2116612E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0957649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5530
  0.5530

  free energy =  -0.180468718451E+04  energy without entropy=  -0.180468718451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2965: real time      0.2984
  RMM-DIIS:  cpu time      1.1976: real time      1.2071
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6758: real time      1.6882

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.3730642E-03  (-0.3845899E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0945613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7304
  0.7304  0.7304

  free energy =  -0.180468755757E+04  energy without entropy=  -0.180468755757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.1005
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2258: real time      0.2275
  RMM-DIIS:  cpu time      0.8249: real time      0.8310
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1822: real time      1.2281

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2361032E-04  (-0.4651711E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0945613 magnetization 

  free energy =  -0.180468758118E+04  energy without entropy=  -0.180468758118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5865: real time      0.5902
    FORCOR:  cpu time      0.1128: real time      0.1136
    FORHAR:  cpu time      0.0595: real time      0.0597
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1804.68758118 eV

  energy  without entropy=    -1804.68758118  energy(sigma->0) =    -1804.68758118
 
 d Force =-0.1222920E+00[-0.186E+00,-0.584E-01]  d Energy =-0.1219836E+00-0.308E-03
 d Force =-0.8746075E-01[-0.326E+00, 0.151E+00]  d Ewald  =-0.8774560E-01 0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0841: 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     5.969842    1.261817
  FORCE total and by dimension   21.855318    5.501882
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.687581  see above
  kinetic energy EKIN   =        14.475970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  374.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.211611 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2180: real time      0.2264
    FEWALD:  cpu time      0.0088: real time      0.0089

 real space projection operators:
  total allocation   :     135936.99 KBytes
  max/ min on nodes  :       6989.25       4297.78

    ORTHCH:  cpu time      0.2611: real time      0.2628
     LOOP+:  cpu time      8.7624: real time      8.8760


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0640
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      3.2092: real time      3.2339
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.3451: real time      3.3709

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.8865878E-01  (-0.1831617E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0975432 magnetization 

  free energy =  -0.180459889879E+04  energy without entropy=  -0.180459889879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0870
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2486: real time      0.2502
  RMM-DIIS:  cpu time      1.1060: real time      1.1167
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0746: real time      0.0750
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5820: real time      1.6007

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1833993E-02  (-0.1886985E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0982030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6029
  0.6029

  free energy =  -0.180460073279E+04  energy without entropy=  -0.180460073279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2387: real time      0.2402
  RMM-DIIS:  cpu time      1.2153: real time      1.2239
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6348: real time      1.6460

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3356790E-03  (-0.3475626E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0986642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6512
  0.6512  0.6512

  free energy =  -0.180460106847E+04  energy without entropy=  -0.180460106847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      0.8103: real time      0.8160
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1725: real time      1.1804

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.2232288E-04  (-0.4226505E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0986642 magnetization 

  free energy =  -0.180460109079E+04  energy without entropy=  -0.180460109079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5869: real time      0.5903
    FORCOR:  cpu time      0.1016: real time      0.1019
    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  =     -1804.60109079 eV

  energy  without entropy=    -1804.60109079  energy(sigma->0) =    -1804.60109079
 
 d Force =-0.8679214E-01[-0.150E+00,-0.239E-01]  d Energy =-0.8649039E-01-0.302E-03
 d Force = 0.1831595E+00[-0.541E-01, 0.420E+00]  d Ewald  = 0.1828705E+00 0.289E-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     5.812674    1.261110
  FORCE total and by dimension   21.843058    5.281182
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.601091  see above
  kinetic energy EKIN   =        14.389203
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.211888 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1934: real time      0.2013
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135927.34 KBytes
  max/ min on nodes  :       6989.74       4296.87

    ORTHCH:  cpu time      0.2257: real time      0.2269
     LOOP+:  cpu time      9.0862: real time      9.1668


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8571: real time      2.8868
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9816: real time      3.0122

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5191356E-01  (-0.1456291E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1016091 magnetization 

  free energy =  -0.180454915490E+04  energy without entropy=  -0.180454915490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0836
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0232: real time      1.0306
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4588: real time      1.4688

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1729266E-02  (-0.1798007E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1002483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562

  free energy =  -0.180455088417E+04  energy without entropy=  -0.180455088417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2023: real time      1.2109
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6132: real time      1.6242

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3574192E-03  (-0.3691919E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0991295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  0.6668  0.6668

  free energy =  -0.180455124159E+04  energy without entropy=  -0.180455124159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      0.8247: real time      0.8304
    ORTHCH:  cpu time      0.0675: real time      0.0678
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1976: real time      1.2056

 eigenvalue-minimisations  :  1121
 total energy-change (2. order) :-0.2156264E-04  (-0.3940455E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0991295 magnetization 

  free energy =  -0.180455126315E+04  energy without entropy=  -0.180455126315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5810: real time      0.5842
    FORCOR:  cpu time      0.1021: real time      0.1025
    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  =     -1804.55126315 eV

  energy  without entropy=    -1804.55126315  energy(sigma->0) =    -1804.55126315
 
 d Force =-0.5013327E-01[-0.113E+00, 0.128E-01]  d Energy =-0.4982764E-01-0.306E-03
 d Force = 0.4603502E+00[ 0.221E+00, 0.700E+00]  d Ewald  = 0.4600783E+00 0.272E-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     5.520371    1.256216
  FORCE total and by dimension   21.758301    5.009167
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.551263  see above
  kinetic energy EKIN   =        14.338905
  kin. lattice  EKIN_LAT=         0.000000  (temperature  371.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.212358 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   385.704
 mean temperature <T/S>/<1/S>  :   385.704

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1962: real time      0.2633
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135932.30 KBytes
  max/ min on nodes  :       6990.66       4296.80

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.5988: real time      8.7352


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9449: real time      2.9658
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0694: real time      3.0911

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1730435E-01  (-0.1630506E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0984408 magnetization 

  free energy =  -0.180453393724E+04  energy without entropy=  -0.180453393724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0815
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2324: real time      0.2338
  RMM-DIIS:  cpu time      1.0978: real time      1.1065
    ORTHCH:  cpu time      0.0631: real time      0.0634
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0635: real time      0.0639
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5527: real time      1.5641

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1841627E-02  (-0.1948434E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1002347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6560
  0.6560

  free energy =  -0.180453577886E+04  energy without entropy=  -0.180453577886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0662
    SETDIJ:  cpu time      0.0124: real time      0.0139
    EDDIAG:  cpu time      0.2627: real time      0.2644
  RMM-DIIS:  cpu time      1.3190: real time      1.3282
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7798: real time      1.7937

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4017262E-03  (-0.4105152E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1014988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6907
  0.6907  0.6907

  free energy =  -0.180453618059E+04  energy without entropy=  -0.180453618059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2482: real time      0.2498
  RMM-DIIS:  cpu time      0.8642: real time      0.8705
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2457: real time      1.2544

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2218524E-04  (-0.4459240E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1014988 magnetization 

  free energy =  -0.180453620277E+04  energy without entropy=  -0.180453620277E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0553: real time      0.0555
    FORLOC:  cpu time      0.0402: real time      0.0403
    FORNL :  cpu time      0.6384: real time      0.6419
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0511: real time      0.0513
    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  =     -1804.53620277 eV

  energy  without entropy=    -1804.53620277  energy(sigma->0) =    -1804.53620277
 
 d Force =-0.1538730E-01[-0.789E-01, 0.481E-01]  d Energy =-0.1506038E-01-0.327E-03
 d Force = 0.7288016E+00[ 0.484E+00, 0.974E+00]  d Ewald  = 0.7285383E+00 0.263E-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     5.108614    1.248196
  FORCE total and by dimension   21.619392    4.694826
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.536203  see above
  kinetic energy EKIN   =        14.323218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.212985 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1902: real time      0.2264
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135935.13 KBytes
  max/ min on nodes  :       6989.06       4297.66

    ORTHCH:  cpu time      0.2306: real time      0.2319
     LOOP+:  cpu time      9.0617: real time      9.1624


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.9202: real time      2.9420
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0527: real time      0.0531
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0459: real time      3.0687

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.1331321E-01  (-0.2016816E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1024617 magnetization 

  free energy =  -0.180454949380E+04  energy without entropy=  -0.180454949380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2333: real time      0.2347
  RMM-DIIS:  cpu time      1.0443: real time      1.0518
    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      1.4591: real time      1.4692

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1838260E-02  (-0.1943688E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1010626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  0.6126

  free energy =  -0.180455133206E+04  energy without entropy=  -0.180455133206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      1.2361: real time      1.2461
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6490: real time      1.6616

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.3653421E-03  (-0.3739546E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0997817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191  0.7191

  free energy =  -0.180455169740E+04  energy without entropy=  -0.180455169740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0829
    SETDIJ:  cpu time      0.0115: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      0.8311: real time      0.8373
    ORTHCH:  cpu time      0.0905: real time      0.0913
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.2279: real time      1.2584

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2085081E-04  (-0.4646139E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0997817 magnetization 

  free energy =  -0.180455171825E+04  energy without entropy=  -0.180455171825E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0623: real time      0.0627
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6014: real time      0.6050
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1804.55171825 eV

  energy  without entropy=    -1804.55171825  energy(sigma->0) =    -1804.55171825
 
 d Force = 0.1521955E-01[-0.494E-01, 0.798E-01]  d Energy = 0.1551548E-01-0.296E-03
 d Force = 0.9749807E+00[ 0.721E+00, 0.123E+01]  d Ewald  = 0.9747288E+00 0.252E-03


--------------------------------------------------------------------------------------------------------


    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     4.782293    1.238982
  FORCE total and by dimension   21.459798    4.365084
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.551718  see above
  kinetic energy EKIN   =        14.338063
  kin. lattice  EKIN_LAT=         0.000000  (temperature  370.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.213655 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.1942: real time      0.2015
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135932.07 KBytes
  max/ min on nodes  :       6988.80       4297.20

    ORTHCH:  cpu time      0.2253: real time      0.2270
     LOOP+:  cpu time      8.7612: real time      8.8560


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7982: real time      2.8193
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9219: real time      2.9438

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3873612E-01  (-0.1968209E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0971614 magnetization 

  free energy =  -0.180459043352E+04  energy without entropy=  -0.180459043352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      1.0374: real time      1.0496
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4510: real time      1.4660

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1791567E-02  (-0.1898928E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0992314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5767
  0.5767

  free energy =  -0.180459222509E+04  energy without entropy=  -0.180459222509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2450: real time      0.2484
  RMM-DIIS:  cpu time      1.2977: real time      1.3075
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7217: real time      1.7359

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.3578212E-03  (-0.3659522E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1005621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7377
  0.7377  0.7377

  free energy =  -0.180459258291E+04  energy without entropy=  -0.180459258291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2396: real time      0.2420
  RMM-DIIS:  cpu time      1.4293: real time      1.4400
    ORTHCH:  cpu time      0.0599: real time      0.0602
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8019: real time      1.8168

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2008329E-04  (-0.4647666E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1005621 magnetization 

  free energy =  -0.180459260299E+04  energy without entropy=  -0.180459260299E+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      0.5812: real time      0.5848
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1804.59260299 eV

  energy  without entropy=    -1804.59260299  energy(sigma->0) =    -1804.59260299
 
 d Force = 0.4057810E-01[-0.252E-01, 0.106E+00]  d Energy = 0.4088474E-01-0.307E-03
 d Force = 0.1188293E+01[ 0.925E+00, 0.145E+01]  d Ewald  = 0.1188047E+01 0.245E-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     4.457188    1.230034
  FORCE total and by dimension   21.304814    4.033107
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.592603  see above
  kinetic energy EKIN   =        14.378259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.214344 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.1953: real time      0.2023
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135928.30 KBytes
  max/ min on nodes  :       6989.60       4298.75

    ORTHCH:  cpu time      0.2250: real time      0.2262
     LOOP+:  cpu time      9.2454: real time      9.3287


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8369: real time      2.8597
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9613: real time      2.9850

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5878062E-01  (-0.1340333E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0990332 magnetization 

  free energy =  -0.180465136353E+04  energy without entropy=  -0.180465136353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0711: real time      0.0716
    SETDIJ:  cpu time      0.0154: real time      0.0155
    EDDIAG:  cpu time      0.2667: real time      0.2684
  RMM-DIIS:  cpu time      1.0561: real time      1.0635
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.5198: real time      1.5298

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1804877E-02  (-0.1900689E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0982711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5577
  0.5577

  free energy =  -0.180465316840E+04  energy without entropy=  -0.180465316840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time      1.1105: real time      1.1140
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2748: real time      0.2770
  RMM-DIIS:  cpu time      1.3847: real time      1.3954
    ORTHCH:  cpu time      0.0623: real time      0.0627
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0651: real time      0.0654
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9141: real time      2.9313

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4347273E-03  (-0.4481009E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0974072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6985
  0.6985  0.6985

  free energy =  -0.180465360313E+04  energy without entropy=  -0.180465360313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0645
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2668: real time      0.2686
  RMM-DIIS:  cpu time      0.9107: real time      0.9224
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3151: real time      1.3296

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.1595460E-04  (-0.4649133E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0974072 magnetization 

  free energy =  -0.180465361909E+04  energy without entropy=  -0.180465361909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0424: real time      0.0425
    FORNL :  cpu time      0.6242: real time      0.6279
    FORCOR:  cpu time      0.1050: real time      0.1055
    FORHAR:  cpu time      0.0530: 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  =     -1804.65361909 eV

  energy  without entropy=    -1804.65361909  energy(sigma->0) =    -1804.65361909
 
 d Force = 0.6075378E-01[-0.600E-02, 0.128E+00]  d Energy = 0.6101609E-01-0.262E-03
 d Force = 0.1361484E+01[ 0.109E+01, 0.164E+01]  d Ewald  = 0.1361255E+01 0.228E-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     4.281308    1.222660
  FORCE total and by dimension   21.177100    3.712498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.653619  see above
  kinetic energy EKIN   =        14.438667
  kin. lattice  EKIN_LAT=         0.000000  (temperature  373.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.214952 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.983
    WAVPRE:  cpu time      0.1904: real time      0.2258
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135927.91 KBytes
  max/ min on nodes  :       6991.26       4299.61

    ORTHCH:  cpu time      0.2335: real time      0.2349
     LOOP+:  cpu time     10.1235: real time     10.2357


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8845: real time      2.9052
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.0102: real time      3.0317

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7462687E-01  (-0.1878488E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0934069 magnetization 

  free energy =  -0.180472823000E+04  energy without entropy=  -0.180472823000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0621
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0233: real time      1.0305
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4469

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1732180E-02  (-0.1811403E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0954610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5862
  0.5862

  free energy =  -0.180472996218E+04  energy without entropy=  -0.180472996218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.2991: real time      1.3084
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7085: real time      1.7203

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3648611E-03  (-0.3752483E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0967627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7412
  0.7412  0.7412

  free energy =  -0.180473032704E+04  energy without entropy=  -0.180473032704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8401: real time      0.8469
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1988: real time      1.2079

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.1807026E-04  (-0.4379109E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0967627 magnetization 

  free energy =  -0.180473034511E+04  energy without entropy=  -0.180473034511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5877: real time      0.5910
    FORCOR:  cpu time      0.1016: real time      0.1019
    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  =     -1804.73034511 eV

  energy  without entropy=    -1804.73034511  energy(sigma->0) =    -1804.73034511
 
 d Force = 0.7648226E-01[ 0.904E-02, 0.144E+00]  d Energy = 0.7672603E-01-0.244E-03
 d Force = 0.1490702E+01[ 0.120E+01, 0.178E+01]  d Ewald  = 0.1490486E+01 0.216E-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     4.111868    1.217619
  FORCE total and by dimension   21.089785    3.407269
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.730345  see above
  kinetic energy EKIN   =        14.514870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  375.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.215475 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1933: real time      0.2016
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135941.83 KBytes
  max/ min on nodes  :       6992.92       4300.69

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.7050: real time      8.7764


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8986: real time      2.9194
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0231: real time      3.0448

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.8715972E-01  (-0.1698701E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0936268 magnetization 

  free energy =  -0.180481748676E+04  energy without entropy=  -0.180481748676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0248: real time      1.0321
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4585: real time      1.4683

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1656051E-02  (-0.1741573E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0931171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.180481914281E+04  energy without entropy=  -0.180481914281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.2422: real time      1.2543
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.6554: real time      1.6700

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3385145E-03  (-0.3507947E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0925375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7268
  0.7268  0.7268

  free energy =  -0.180481948133E+04  energy without entropy=  -0.180481948133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8298: real time      0.8357
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1880: real time      1.1961

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.1879143E-04  (-0.4187000E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0925375 magnetization 

  free energy =  -0.180481950012E+04  energy without entropy=  -0.180481950012E+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      0.5791: real time      0.5861
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1804.81950012 eV

  energy  without entropy=    -1804.81950012  energy(sigma->0) =    -1804.81950012
 
 d Force = 0.8903188E-01[ 0.213E-01, 0.157E+00]  d Energy = 0.8915501E-01-0.123E-03
 d Force = 0.1574395E+01[ 0.127E+01, 0.187E+01]  d Ewald  = 0.1574219E+01 0.176E-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     3.927799    1.214812
  FORCE total and by dimension   21.041162    3.124384
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.819500  see above
  kinetic energy EKIN   =        14.603688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  377.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.215812 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1871: real time      0.2187
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135944.71 KBytes
  max/ min on nodes  :       6994.90       4302.12

    ORTHCH:  cpu time      0.2249: real time      0.2265
     LOOP+:  cpu time      8.6614: real time      8.7616


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7798: real time      2.8003
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.9065: real time      2.9279

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.9766146E-01  (-0.1936378E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0877582 magnetization 

  free energy =  -0.180491714279E+04  energy without entropy=  -0.180491714279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0858
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0683: real time      1.0752
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5087: real time      1.5184

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1728750E-02  (-0.1796506E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0898396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  0.6625

  free energy =  -0.180491887154E+04  energy without entropy=  -0.180491887154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2340: real time      0.2357
  RMM-DIIS:  cpu time      1.2396: real time      1.2483
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.6524: real time      1.6638

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.3403965E-03  (-0.3496661E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0910603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305  0.6305

  free energy =  -0.180491921193E+04  energy without entropy=  -0.180491921193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2831: real time      0.2849
  RMM-DIIS:  cpu time      0.8640: real time      0.8702
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2750: real time      1.2839

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2804615E-04  (-0.4343330E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0910603 magnetization 

  free energy =  -0.180491923998E+04  energy without entropy=  -0.180491923998E+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      0.5852: real time      0.5884
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1804.91923998 eV

  energy  without entropy=    -1804.91923998  energy(sigma->0) =    -1804.91923998
 
 d Force = 0.9960412E-01[ 0.319E-01, 0.167E+00]  d Energy = 0.9973986E-01-0.136E-03
 d Force = 0.1612800E+01[ 0.130E+01, 0.192E+01]  d Ewald  = 0.1612673E+01 0.127E-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     3.776290    1.214008
  FORCE total and by dimension   21.027228    3.095329
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.919240  see above
  kinetic energy EKIN   =        14.703135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  380.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.216105 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1951: real time      0.2019
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135951.77 KBytes
  max/ min on nodes  :       6995.74       4302.10

    ORTHCH:  cpu time      0.2441: real time      0.2459
     LOOP+:  cpu time      8.7124: real time      8.7815


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0655
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      3.0308: real time      3.0548
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0560: real time      0.0564
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1680: real time      3.1931

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1067616E+00  (-0.2098878E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0879276 magnetization 

  free energy =  -0.180502597349E+04  energy without entropy=  -0.180502597349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0123: real time      0.0125
    EDDIAG:  cpu time      0.2439: real time      0.2455
  RMM-DIIS:  cpu time      1.0811: real time      1.0886
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5130: real time      1.5234

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1812052E-02  (-0.1908511E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0868358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5761
  0.5761

  free energy =  -0.180502778554E+04  energy without entropy=  -0.180502778554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2397: real time      0.2416
  RMM-DIIS:  cpu time      1.2164: real time      1.2250
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6391: real time      1.6507

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3920414E-03  (-0.4036186E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0857874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6509
  0.6509  0.6509

  free energy =  -0.180502817759E+04  energy without entropy=  -0.180502817759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      0.8374: real time      0.8434
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2000: real time      1.2084

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1661861E-04  (-0.4725551E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0857874 magnetization 

  free energy =  -0.180502819420E+04  energy without entropy=  -0.180502819420E+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      0.5854: real time      0.5887
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0500: 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  =     -1805.02819420 eV

  energy  without entropy=    -1805.02819420  energy(sigma->0) =    -1805.02819420
 
 d Force = 0.1087582E+00[ 0.409E-01, 0.177E+00]  d Energy = 0.1089542E+00-0.196E-03
 d Force = 0.1607130E+01[ 0.128E+01, 0.193E+01]  d Ewald  = 0.1607071E+01 0.587E-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     3.717661    1.214517
  FORCE total and by dimension   21.036051    3.076776
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.028194  see above
  kinetic energy EKIN   =        14.811767
  kin. lattice  EKIN_LAT=         0.000000  (temperature  383.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.216427 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1881: real time      0.2226
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135955.45 KBytes
  max/ min on nodes  :       6995.80       4299.41

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.8655: real time      8.9698


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      3.1119: real time      3.1328
       DOS:  cpu time      0.0082: real time      0.0083
    CHARGE:  cpu time      0.0661: real time      0.0663
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.2603: real time      3.2820

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1148026E+00  (-0.2712009E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0790695 magnetization 

  free energy =  -0.180514298021E+04  energy without entropy=  -0.180514298021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.0614: real time      1.0690
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.4761: real time      1.4870

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1895935E-02  (-0.2048533E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0819862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5693
  0.5693

  free energy =  -0.180514487614E+04  energy without entropy=  -0.180514487614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.1983: real time      1.2067
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6126: real time      1.6235

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4114513E-03  (-0.4216228E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0839328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  0.7846  0.7846

  free energy =  -0.180514528760E+04  energy without entropy=  -0.180514528760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2310: real time      0.2327
  RMM-DIIS:  cpu time      0.9553: real time      0.9620
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3146: real time      1.3238

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.1050365E-04  (-0.5451988E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0839328 magnetization 

  free energy =  -0.180514529810E+04  energy without entropy=  -0.180514529810E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5860: real time      0.5892
    FORCOR:  cpu time      0.1067: real time      0.1071
    FORHAR:  cpu time      0.0504: 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  =     -1805.14529810 eV

  energy  without entropy=    -1805.14529810  energy(sigma->0) =    -1805.14529810
 
 d Force = 0.1168531E+00[ 0.491E-01, 0.185E+00]  d Energy = 0.1171039E+00-0.251E-03
 d Force = 0.1559052E+01[ 0.122E+01, 0.190E+01]  d Ewald  = 0.1559088E+01-0.362E-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     3.941630    1.215227
  FORCE total and by dimension   21.048353    3.176162
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.145298  see above
  kinetic energy EKIN   =        14.928491
  kin. lattice  EKIN_LAT=         0.000000  (temperature  386.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.216807 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2501: real time      0.2573
    FEWALD:  cpu time      0.0100: real time      0.0100

 real space projection operators:
  total allocation   :     135964.24 KBytes
  max/ min on nodes  :       6997.31       4299.36

    ORTHCH:  cpu time      0.2602: real time      0.2619
     LOOP+:  cpu time      9.1152: real time      9.1857


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0394: real time      0.0395
     EDDAV:  cpu time      2.8099: real time      2.8306
       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      2.9631: real time      2.9846

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1216076E+00  (-0.2158440E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0804220 magnetization 

  free energy =  -0.180526689522E+04  energy without entropy=  -0.180526689522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0616
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.0185: real time      1.0256
    ORTHCH:  cpu time      0.0561: real time      0.0564
       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      1.4323: real time      1.4427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1868923E-02  (-0.2010092E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0794034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5586
  0.5586

  free energy =  -0.180526876414E+04  energy without entropy=  -0.180526876414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.2082: real time      1.2170
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6212: real time      1.6326

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4787390E-03  (-0.4924369E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0782883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7377
  0.7377  0.7377

  free energy =  -0.180526924288E+04  energy without entropy=  -0.180526924288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8831: real time      0.8895
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2408: real time      1.2495

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.6464856E-05  (-0.5499875E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0782883 magnetization 

  free energy =  -0.180526924935E+04  energy without entropy=  -0.180526924935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0425: real time      0.0426
    FORNL :  cpu time      0.7457: real time      0.7509
    FORCOR:  cpu time      0.1148: real time      0.1375
    FORHAR:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.26924935 eV

  energy  without entropy=    -1805.26924935  energy(sigma->0) =    -1805.26924935
 
 d Force = 0.1236582E+00[ 0.555E-01, 0.192E+00]  d Energy = 0.1239512E+00-0.293E-03
 d Force = 0.1470087E+01[ 0.112E+01, 0.182E+01]  d Ewald  = 0.1470234E+01-0.146E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1000: real time      0.1004


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.117767    1.215746
  FORCE total and by dimension   21.057331    3.285736
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.269249  see above
  kinetic energy EKIN   =        15.051996
  kin. lattice  EKIN_LAT=         0.000000  (temperature  389.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.217254 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   377.997
 mean temperature <T/S>/<1/S>  :   377.997

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2173: real time      0.2737
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135961.23 KBytes
  max/ min on nodes  :       6998.46       4299.62

    ORTHCH:  cpu time      0.2527: real time      0.2543
     LOOP+:  cpu time      8.8769: real time      9.0208


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0633
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      2.9291: real time      2.9505
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0542: real time      0.0546
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0614: real time      3.0838

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1256064E+00  (-0.3697581E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0723374 magnetization 

  free energy =  -0.180539484924E+04  energy without entropy=  -0.180539484924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.1002
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2376: real time      0.2390
  RMM-DIIS:  cpu time      1.0461: real time      1.0539
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5055: real time      1.5160

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2229249E-02  (-0.2321053E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0743905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5639
  0.5639

  free energy =  -0.180539707849E+04  energy without entropy=  -0.180539707849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.2059: real time      1.2143
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6229: real time      1.6340

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4792839E-03  (-0.4798535E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0758643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6949
  0.6949  0.6949

  free energy =  -0.180539755778E+04  energy without entropy=  -0.180539755778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2356: real time      0.2370
  RMM-DIIS:  cpu time      0.9319: real time      0.9384
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2959: real time      1.3046

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.3136351E-04  (-0.5963336E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0758643 magnetization 

  free energy =  -0.180539758914E+04  energy without entropy=  -0.180539758914E+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      0.5903: real time      0.5941
    FORCOR:  cpu time      0.1022: real time      0.1026
    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  =     -1805.39758914 eV

  energy  without entropy=    -1805.39758914  energy(sigma->0) =    -1805.39758914
 
 d Force = 0.1280111E+00[ 0.590E-01, 0.197E+00]  d Energy = 0.1283398E+00-0.329E-03
 d Force = 0.1342595E+01[ 0.982E+00, 0.170E+01]  d Ewald  = 0.1342850E+01-0.254E-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     4.236773    1.215686
  FORCE total and by dimension   21.056296    3.351260
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.397589  see above
  kinetic energy EKIN   =        15.179819
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.217771 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1967: real time      0.2028
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135953.93 KBytes
  max/ min on nodes  :       6998.59       4297.59

    ORTHCH:  cpu time      0.2240: real time      0.2255
     LOOP+:  cpu time      8.8426: real time      8.9128


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7798: real time      2.8003
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9029: real time      2.9243

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1265700E+00  (-0.2307428E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0718056 magnetization 

  free energy =  -0.180552412782E+04  energy without entropy=  -0.180552412782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2990: real time      0.3009
  RMM-DIIS:  cpu time      1.0234: real time      1.0304
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5030: real time      1.5137

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1909691E-02  (-0.2006622E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0712179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6471
  0.6471

  free energy =  -0.180552603751E+04  energy without entropy=  -0.180552603751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2354: real time      0.2370
  RMM-DIIS:  cpu time      1.2015: real time      1.2100
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6179: real time      1.6290

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4659365E-03  (-0.4678794E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0705467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799  0.6799

  free energy =  -0.180552650345E+04  energy without entropy=  -0.180552650345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0662
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2374: real time      0.2389
  RMM-DIIS:  cpu time      0.9161: real time      0.9236
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2821: real time      1.2976

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2781468E-04  (-0.5239238E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0705467 magnetization 

  free energy =  -0.180552653126E+04  energy without entropy=  -0.180552653126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0391: real time      0.0393
    FORNL :  cpu time      0.5841: real time      0.5876
    FORCOR:  cpu time      0.1001: real time      0.1006
    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  =     -1805.52653126 eV

  energy  without entropy=    -1805.52653126  energy(sigma->0) =    -1805.52653126
 
 d Force = 0.1285392E+00[ 0.581E-01, 0.199E+00]  d Energy = 0.1289421E+00-0.403E-03
 d Force = 0.1179519E+01[ 0.807E+00, 0.155E+01]  d Ewald  = 0.1179884E+01-0.365E-03


--------------------------------------------------------------------------------------------------------


    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     4.288495    1.214907
  FORCE total and by dimension   21.042807    3.440247
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.526531  see above
  kinetic energy EKIN   =        15.308134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.218398 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1947: real time      0.2015
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135947.46 KBytes
  max/ min on nodes  :       7000.44       4298.85

    ORTHCH:  cpu time      0.2249: real time      0.2265
     LOOP+:  cpu time      8.6536: real time      8.7316


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7989: real time      2.8191
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9224: real time      2.9435

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1221135E+00  (-0.3105962E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0646497 magnetization 

  free energy =  -0.180564861692E+04  energy without entropy=  -0.180564861692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0845
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2817: real time      0.2834
  RMM-DIIS:  cpu time      1.0250: real time      1.0323
    ORTHCH:  cpu time      0.0576: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5133: real time      1.5235

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2029209E-02  (-0.2121373E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0665420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6694
  0.6694

  free energy =  -0.180565064613E+04  energy without entropy=  -0.180565064613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.1948: real time      1.2038
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6090: real time      1.6209

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4461365E-03  (-0.4498305E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0678025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641  0.6641

  free energy =  -0.180565109227E+04  energy without entropy=  -0.180565109227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   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      0.2313
  RMM-DIIS:  cpu time      0.8793: real time      0.8858
    ORTHCH:  cpu time      0.0574: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2377: real time      1.2468

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3084897E-04  (-0.5146047E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0678025 magnetization 

  free energy =  -0.180565112312E+04  energy without entropy=  -0.180565112312E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5854: real time      0.5890
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1805.65112312 eV

  energy  without entropy=    -1805.65112312  energy(sigma->0) =    -1805.65112312
 
 d Force = 0.1240397E+00[ 0.518E-01, 0.196E+00]  d Energy = 0.1245919E+00-0.552E-03
 d Force = 0.9857813E+00[ 0.602E+00, 0.137E+01]  d Ewald  = 0.9862457E+00-0.464E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: 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     4.267519    1.213774
  FORCE total and by dimension   21.023181    3.497087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.651123  see above
  kinetic energy EKIN   =        15.431934
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.219189 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1949: real time      0.2015
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135942.58 KBytes
  max/ min on nodes  :       7000.85       4298.49

    ORTHCH:  cpu time      0.2234: real time      0.2249
     LOOP+:  cpu time      8.6318: real time      8.7013


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8250: real time      2.8461
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.0603: real time      0.0606
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9592: real time      2.9811

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1118196E+00  (-0.2222874E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0639073 magnetization 

  free energy =  -0.180576291183E+04  energy without entropy=  -0.180576291183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0923
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0479: real time      1.0558
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4895: real time      1.5000

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1822731E-02  (-0.1904972E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0634007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534

  free energy =  -0.180576473456E+04  energy without entropy=  -0.180576473456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2326: real time      0.2343
  RMM-DIIS:  cpu time      1.2105: real time      1.2195
    ORTHCH:  cpu time      0.0647: real time      0.0653
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0667: real time      0.0671
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6471: real time      1.6593

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3930285E-03  (-0.3977301E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0628729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801  0.6801

  free energy =  -0.180576512759E+04  energy without entropy=  -0.180576512759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0662: real time      0.0671
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2733: real time      0.2752
  RMM-DIIS:  cpu time      0.9634: real time      0.9702
    ORTHCH:  cpu time      0.0612: real time      0.0616
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3782: real time      1.3884

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.2680220E-04  (-0.4660562E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0628729 magnetization 

  free energy =  -0.180576515439E+04  energy without entropy=  -0.180576515439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0610: real time      0.0613
    FORLOC:  cpu time      0.0443: real time      0.0444
    FORNL :  cpu time      0.6508: real time      0.6601
    FORCOR:  cpu time      0.1097: real time      0.1102
    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  =     -1805.76515439 eV

  energy  without entropy=    -1805.76515439  energy(sigma->0) =    -1805.76515439
 
 d Force = 0.1134664E+00[ 0.389E-01, 0.188E+00]  d Energy = 0.1140313E+00-0.565E-03
 d Force = 0.7682538E+00[ 0.375E+00, 0.116E+01]  d Ewald  = 0.7687976E+00-0.544E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0817


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.172804    1.213253
  FORCE total and by dimension   21.014163    3.495107
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.765154  see above
  kinetic energy EKIN   =        15.545187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.219968 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1974: real time      0.2378
    FEWALD:  cpu time      0.0089: real time      0.0089

 real space projection operators:
  total allocation   :     135949.26 KBytes
  max/ min on nodes  :       7002.05       4300.33

    ORTHCH:  cpu time      0.2380: real time      0.2396
     LOOP+:  cpu time      8.9446: real time      9.0578


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.9741: real time      2.9961
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1017: real time      3.1246

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.9461048E-01  (-0.1870846E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0568683 magnetization 

  free energy =  -0.180585973807E+04  energy without entropy=  -0.180585973807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.0260: real time      1.0336
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4412: real time      1.4514

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2016234E-02  (-0.2120866E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0592229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5912
  0.5912

  free energy =  -0.180586175430E+04  energy without entropy=  -0.180586175430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2357: real time      0.2375
  RMM-DIIS:  cpu time      1.2092: real time      1.2179
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6268: real time      1.6384

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5003957E-03  (-0.5099798E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0607290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361  0.6361

  free energy =  -0.180586225470E+04  energy without entropy=  -0.180586225470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2544: real time      0.2618
  RMM-DIIS:  cpu time      0.9398: real time      0.9861
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3220: real time      1.3764

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2598410E-04  (-0.5076777E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0607290 magnetization 

  free energy =  -0.180586228068E+04  energy without entropy=  -0.180586228068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6325: real time      0.6366
    FORCOR:  cpu time      0.1014: real time      0.1019
    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  =     -1805.86228068 eV

  energy  without entropy=    -1805.86228068  energy(sigma->0) =    -1805.86228068
 
 d Force = 0.9650146E-01[ 0.196E-01, 0.173E+00]  d Energy = 0.9712629E-01-0.625E-03
 d Force = 0.5372002E+00[ 0.136E+00, 0.938E+00]  d Ewald  = 0.5377865E+00-0.586E-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     4.649434    1.214771
  FORCE total and by dimension   21.040445    3.772434
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.862281  see above
  kinetic energy EKIN   =        15.641558
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.220722 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1948: real time      0.2013
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135950.96 KBytes
  max/ min on nodes  :       7002.57       4299.08

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.8894: real time      9.0064


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9210: real time      2.9423
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0448: real time      3.0670

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.7209561E-01  (-0.3163338E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0577886 magnetization 

  free energy =  -0.180593435030E+04  energy without entropy=  -0.180593435030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0615
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2352: real time      0.2370
  RMM-DIIS:  cpu time      1.0142: real time      1.0217
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2272831E-02  (-0.2376528E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0569950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5096
  0.5096

  free energy =  -0.180593662313E+04  energy without entropy=  -0.180593662313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2310: real time      0.2327
  RMM-DIIS:  cpu time      1.2024: real time      1.2111
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6129: real time      1.6244

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5232222E-03  (-0.5294586E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0561983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464  0.6464

  free energy =  -0.180593714636E+04  energy without entropy=  -0.180593714636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      0.8845: real time      0.8912
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2419: real time      1.2511

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2904044E-04  (-0.5691921E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0561983 magnetization 

  free energy =  -0.180593717540E+04  energy without entropy=  -0.180593717540E+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      0.5800: real time      0.5834
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1805.93717540 eV

  energy  without entropy=    -1805.93717540  energy(sigma->0) =    -1805.93717540
 
 d Force = 0.7419147E-01[-0.471E-02, 0.153E+00]  d Energy = 0.7489472E-01-0.703E-03
 d Force = 0.3056419E+00[-0.100E+00, 0.711E+00]  d Ewald  = 0.3062325E+00-0.591E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: 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     5.239114    1.219956
  FORCE total and by dimension   21.130265    4.483282
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.937175  see above
  kinetic energy EKIN   =        15.715775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.221400 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1914: real time      0.2038
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135951.73 KBytes
  max/ min on nodes  :       7003.09       4297.31

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.6702: real time      8.7522


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7676: real time      2.7868
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8914: real time      2.9114

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4696299E-01  (-0.2874252E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0515716 magnetization 

  free energy =  -0.180598410935E+04  energy without entropy=  -0.180598410935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0611
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.0687: real time      1.0771
    ORTHCH:  cpu time      0.0622: real time      0.0626
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0647: real time      0.0652
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5003: real time      1.5130

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2135579E-02  (-0.2243656E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0533459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4429
  0.4429

  free energy =  -0.180598624493E+04  energy without entropy=  -0.180598624493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0623
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2677: real time      0.2696
  RMM-DIIS:  cpu time      1.3727: real time      1.3862
    ORTHCH:  cpu time      0.0944: real time      0.0949
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0578: real time      0.0581
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8696: real time      1.8864

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4394796E-03  (-0.4496524E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0546277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636  0.6636

  free energy =  -0.180598668441E+04  energy without entropy=  -0.180598668441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2625: real time      0.2642
  RMM-DIIS:  cpu time      0.9424: real time      0.9495
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3387: real time      1.3484

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.2417152E-04  (-0.5623372E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0546277 magnetization 

  free energy =  -0.180598670858E+04  energy without entropy=  -0.180598670858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0986: real time      0.0990
    FORLOC:  cpu time      0.0435: real time      0.0436
    FORNL :  cpu time      0.8479: real time      0.8528
    FORCOR:  cpu time      0.1020: real time      0.1024
    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  =     -1805.98670858 eV

  energy  without entropy=    -1805.98670858  energy(sigma->0) =    -1805.98670858
 
 d Force = 0.4881608E-01[-0.314E-01, 0.129E+00]  d Energy = 0.4953318E-01-0.717E-03
 d Force = 0.8991952E-01[-0.317E+00, 0.496E+00]  d Ewald  = 0.9047386E-01-0.554E-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     5.904642    1.229824
  FORCE total and by dimension   21.301180    5.246619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.986709  see above
  kinetic energy EKIN   =        15.764824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  407.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.221885 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1890: real time      0.2233
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135951.19 KBytes
  max/ min on nodes  :       7002.98       4294.73

    ORTHCH:  cpu time      0.2327: real time      0.2341
     LOOP+:  cpu time      9.2702: real time      9.3744


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.8038: real time      2.8242
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9270: real time      2.9483

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2183518E-01  (-0.2358353E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0529456 magnetization 

  free energy =  -0.180600851958E+04  energy without entropy=  -0.180600851958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0877
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.0522: real time      1.0594
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4979: real time      1.5077

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2090191E-02  (-0.2171835E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0520337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3758
  0.3758

  free energy =  -0.180601060977E+04  energy without entropy=  -0.180601060977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0222: real time      0.0223
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      1.2091: real time      1.2183
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6373: real time      1.6491

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4707118E-03  (-0.4845243E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0512867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529  0.6529

  free energy =  -0.180601108048E+04  energy without entropy=  -0.180601108048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2328: real time      0.2344
  RMM-DIIS:  cpu time      0.8690: real time      0.8751
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2296: real time      1.2380

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.1897183E-04  (-0.5242000E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0512867 magnetization 

  free energy =  -0.180601109946E+04  energy without entropy=  -0.180601109946E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5826: real time      0.5860
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1806.01109946 eV

  energy  without entropy=    -1806.01109946  energy(sigma->0) =    -1806.01109946
 
 d Force = 0.2366894E-01[-0.569E-01, 0.104E+00]  d Energy = 0.2439088E-01-0.722E-03
 d Force =-0.9253980E-01[-0.495E+00, 0.310E+00]  d Ewald  =-0.9207360E-01-0.466E-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     6.621768    1.245228
  FORCE total and by dimension   21.567981    6.041510
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.011099  see above
  kinetic energy EKIN   =        15.788976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.222123 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1880: real time      0.2205
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135951.55 KBytes
  max/ min on nodes  :       7003.34       4294.16

    ORTHCH:  cpu time      0.2272: real time      0.2288
     LOOP+:  cpu time      8.6350: real time      8.7290


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9156: real time      2.9365
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0403: real time      3.0620

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1005819E-02  (-0.2958781E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0491562 magnetization 

  free energy =  -0.180601208630E+04  energy without entropy=  -0.180601208630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2330: real time      0.2347
  RMM-DIIS:  cpu time      1.0682: real time      1.0766
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4814: real time      1.4934

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2184242E-02  (-0.2263900E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0496354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5550
  0.5550

  free energy =  -0.180601427054E+04  energy without entropy=  -0.180601427054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0801
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      1.2025: real time      1.2112
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6316: real time      1.6469

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4628013E-03  (-0.4731103E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0500391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8700
  0.8700  0.8700

  free energy =  -0.180601473335E+04  energy without entropy=  -0.180601473335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      0.9364: real time      0.9437
    ORTHCH:  cpu time      0.0620: real time      0.0625
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3031: real time      1.3127

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.2965870E-04  (-0.5584057E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0500391 magnetization 

  free energy =  -0.180601476300E+04  energy without entropy=  -0.180601476300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0639: real time      0.0643
    FORLOC:  cpu time      0.0460: real time      0.0462
    FORNL :  cpu time      0.6782: real time      0.6820
    FORCOR:  cpu time      0.1118: real time      0.1123
    FORHAR:  cpu time      0.0570: real time      0.0572
    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  =     -1806.01476300 eV

  energy  without entropy=    -1806.01476300  energy(sigma->0) =    -1806.01476300
 
 d Force = 0.3075875E-02[-0.764E-01, 0.826E-01]  d Energy = 0.3663549E-02-0.588E-03
 d Force =-0.2240457E+00[-0.619E+00, 0.171E+00]  d Ewald  =-0.2236784E+00-0.367E-03


--------------------------------------------------------------------------------------------------------


    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     7.341273    1.265153
  FORCE total and by dimension   21.913094    6.824353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.014763  see above
  kinetic energy EKIN   =        15.792762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.222001 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2102: real time      0.2164
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135950.52 KBytes
  max/ min on nodes  :       7003.88       4293.19

    ORTHCH:  cpu time      0.2471: real time      0.2485
     LOOP+:  cpu time      8.9842: real time      9.0614


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0643
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      3.0843: real time      3.1070
       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      3.2149: real time      3.2386

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1058153E-01  (-0.2725723E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0480190 magnetization 

  free energy =  -0.180600415181E+04  energy without entropy=  -0.180600415181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0850
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      1.0275: real time      1.0346
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4687: real time      1.4784

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2116733E-02  (-0.2318885E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0476683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9042
  0.9042

  free energy =  -0.180600626854E+04  energy without entropy=  -0.180600626854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.1893: real time      1.1978
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6036: real time      1.6147

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.4353864E-03  (-0.4394740E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0477225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9848
  0.9848  0.9848

  free energy =  -0.180600670393E+04  energy without entropy=  -0.180600670393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      0.9104: real time      0.9167
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2733: real time      1.2819

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.4098577E-04  (-0.5714349E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0477225 magnetization 

  free energy =  -0.180600674492E+04  energy without entropy=  -0.180600674492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0494: 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  =     -1806.00674492 eV

  energy  without entropy=    -1806.00674492  energy(sigma->0) =    -1806.00674492
 
 d Force =-0.8369526E-02[-0.854E-01, 0.687E-01]  d Energy =-0.8018087E-02-0.351E-03
 d Force =-0.2905215E+00[-0.675E+00, 0.936E-01]  d Ewald  =-0.2902633E+00-0.258E-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     8.004166    1.287924
  FORCE total and by dimension   22.307500    7.538664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.006745  see above
  kinetic energy EKIN   =        15.785274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.221471 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   403.515
 mean temperature <T/S>/<1/S>  :   403.515

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1961: real time      0.2324
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135956.98 KBytes
  max/ min on nodes  :       7005.72       4294.94

    ORTHCH:  cpu time      0.2548: real time      0.2563
     LOOP+:  cpu time      8.9418: real time      9.0455


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0747
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7991: real time      2.8183
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9374: real time      2.9574

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9546476E-02  (-0.2301106E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0467325 magnetization 

  free energy =  -0.180599715745E+04  energy without entropy=  -0.180599715745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0884
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2367: real time      0.2382
  RMM-DIIS:  cpu time      1.0252: real time      1.0320
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4710: real time      1.4805

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2071765E-02  (-0.2146362E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0466257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  0.7722

  free energy =  -0.180599922922E+04  energy without entropy=  -0.180599922922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.1990: real time      1.2076
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6270

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4065363E-03  (-0.4165393E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0465267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.6806  0.6806

  free energy =  -0.180599963576E+04  energy without entropy=  -0.180599963576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      0.8657: real time      0.8718
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2288: real time      1.2372

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.4196190E-04  (-0.5090835E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0465267 magnetization 

  free energy =  -0.180599967772E+04  energy without entropy=  -0.180599967772E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0566: real time      0.0568
    FORLOC:  cpu time      0.0436: real time      0.0437
    FORNL :  cpu time      0.6328: real time      0.6362
    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  =     -1805.99967772 eV

  energy  without entropy=    -1805.99967772  energy(sigma->0) =    -1805.99967772
 
 d Force =-0.7345312E-02[-0.814E-01, 0.667E-01]  d Energy =-0.7067199E-02-0.278E-03
 d Force =-0.2830666E+00[-0.654E+00, 0.881E-01]  d Ewald  =-0.2829142E+00-0.152E-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     8.547209    1.310397
  FORCE total and by dimension   22.696733    8.126006
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.999678  see above
  kinetic energy EKIN   =        15.778856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.220822 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1961: real time      0.2027
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135957.88 KBytes
  max/ min on nodes  :       7007.91       4295.23

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.6640: real time      8.7300


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0214: real time      0.0215
     EDDAV:  cpu time      2.7157: real time      2.7360
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8483: real time      2.8695

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.5028809E-02  (-0.2879681E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0455787 magnetization 

  free energy =  -0.180600466456E+04  energy without entropy=  -0.180600466456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2320: real time      0.2337
  RMM-DIIS:  cpu time      1.0432: real time      1.0500
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4565: real time      1.4661

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2235959E-02  (-0.2283952E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0448177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4894
  0.4894

  free energy =  -0.180600690052E+04  energy without entropy=  -0.180600690052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.2372: real time      1.2456
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6492: real time      1.6601

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5277851E-03  (-0.5291109E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0442912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.6538  0.6538

  free energy =  -0.180600742831E+04  energy without entropy=  -0.180600742831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2315
  RMM-DIIS:  cpu time      0.8639: real time      0.8703
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2216: real time      1.2305

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.4003172E-04  (-0.5629399E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0442912 magnetization 

  free energy =  -0.180600746834E+04  energy without entropy=  -0.180600746834E+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      0.6434: real time      0.6473
    FORCOR:  cpu time      0.1013: real time      0.1043
    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  =     -1806.00746834 eV

  energy  without entropy=    -1806.00746834  energy(sigma->0) =    -1806.00746834
 
 d Force = 0.7385510E-02[-0.634E-01, 0.782E-01]  d Energy = 0.7790622E-02-0.405E-03
 d Force =-0.2009864E+00[-0.559E+00, 0.157E+00]  d Ewald  =-0.2009018E+00-0.846E-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     8.907756    1.328514
  FORCE total and by dimension   23.010536    8.527146
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.007468  see above
  kinetic energy EKIN   =        15.787043
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.220426 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1878: real time      0.2221
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135955.08 KBytes
  max/ min on nodes  :       7009.20       4294.44

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5746: real time      8.6728


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0120: real time      0.0122
     EDDAV:  cpu time      2.8641: real time      2.8858
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9913: real time      3.0140

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3245626E-01  (-0.3516061E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0428945 magnetization 

  free energy =  -0.180603988457E+04  energy without entropy=  -0.180603988457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0616
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2404: real time      0.2419
  RMM-DIIS:  cpu time      1.0717: real time      1.0797
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0524: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4971: real time      1.5087

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2143672E-02  (-0.2243110E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0428575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4997
  0.4997

  free energy =  -0.180604202824E+04  energy without entropy=  -0.180604202824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.2046: real time      1.2131
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6185: real time      1.6296

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4588227E-03  (-0.4606437E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0428487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9270
  0.9270  0.9270

  free energy =  -0.180604248707E+04  energy without entropy=  -0.180604248707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      0.9181: real time      0.9245
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2796: real time      1.2882

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) :-0.3241809E-04  (-0.6168014E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0428487 magnetization 

  free energy =  -0.180604251949E+04  energy without entropy=  -0.180604251949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5885: real time      0.5918
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.04251949 eV

  energy  without entropy=    -1806.04251949  energy(sigma->0) =    -1806.04251949
 
 d Force = 0.3474236E-01[-0.331E-01, 0.103E+00]  d Energy = 0.3505115E-01-0.309E-03
 d Force =-0.5310940E-01[-0.400E+00, 0.294E+00]  d Ewald  =-0.5305139E-01-0.580E-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     9.041340    1.339138
  FORCE total and by dimension   23.194557    8.697932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.042519  see above
  kinetic energy EKIN   =        15.822304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.220215 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1953: real time      0.2024
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135958.30 KBytes
  max/ min on nodes  :       7009.15       4296.27

    ORTHCH:  cpu time      0.2262: real time      0.2277
     LOOP+:  cpu time      8.7424: real time      8.8142


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7578: real time      2.7776
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0689: real time      0.0698
    MIXING:  cpu time      0.0056: real time      0.0056
    --------------------------------------------
      LOOP:  cpu time      2.9030: real time      2.9243

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6799048E-01  (-0.2448158E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0411383 magnetization 

  free energy =  -0.180611047755E+04  energy without entropy=  -0.180611047755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0850
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2343: real time      0.2359
  RMM-DIIS:  cpu time      1.0730: real time      1.0808
    ORTHCH:  cpu time      0.0557: real time      0.0560
       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      1.5125: real time      1.5241

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2055731E-02  (-0.2233124E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0403171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7182
  0.7182

  free energy =  -0.180611253328E+04  energy without entropy=  -0.180611253328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.2382: real time      1.2476
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6500: real time      1.6620

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5336024E-03  (-0.5349351E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0399465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8957
  0.8957  0.8957

  free energy =  -0.180611306688E+04  energy without entropy=  -0.180611306688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.8921: real time      0.8988
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2518: real time      1.2609

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.3065176E-04  (-0.6046392E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0399465 magnetization 

  free energy =  -0.180611309754E+04  energy without entropy=  -0.180611309754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5898: real time      0.5933
    FORCOR:  cpu time      0.1014: real time      0.1019
    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  =     -1806.11309754 eV

  energy  without entropy=    -1806.11309754  energy(sigma->0) =    -1806.11309754
 
 d Force = 0.7039619E-01[ 0.376E-02, 0.137E+00]  d Energy = 0.7057805E-01-0.182E-03
 d Force = 0.1432182E+00[-0.196E+00, 0.482E+00]  d Ewald  = 0.1432724E+00-0.542E-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     8.912975    1.340304
  FORCE total and by dimension   23.214747    8.604983
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.113098  see above
  kinetic energy EKIN   =        15.892841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.220256 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1854: real time      0.2209
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135956.64 KBytes
  max/ min on nodes  :       7011.67       4296.95

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.6642: real time      8.7639


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7849: real time      2.8052
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9073: real time      2.9287

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1058789E+00  (-0.3256849E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0369732 magnetization 

  free energy =  -0.180621894583E+04  energy without entropy=  -0.180621894583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1140: real time      0.1145
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.0316: real time      1.0397
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5036: real time      1.5143

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2042159E-02  (-0.2086392E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0375756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7414
  0.7414

  free energy =  -0.180622098799E+04  energy without entropy=  -0.180622098799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2364: real time      0.2380
  RMM-DIIS:  cpu time      1.1972: real time      1.2067
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6147: real time      1.6269

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4657736E-03  (-0.4625068E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0379672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  0.7473  0.7473

  free energy =  -0.180622145377E+04  energy without entropy=  -0.180622145377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      0.8641: real time      0.8708
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2274: real time      1.2364

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4637364E-04  (-0.5365610E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0379672 magnetization 

  free energy =  -0.180622150014E+04  energy without entropy=  -0.180622150014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0379: real time      0.0382
    FORNL :  cpu time      0.6374: real time      0.6408
    FORCOR:  cpu time      0.1001: real time      0.1004
    FORHAR:  cpu time      0.0922: real time      0.0924
    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  =     -1806.22150014 eV

  energy  without entropy=    -1806.22150014  energy(sigma->0) =    -1806.22150014
 
 d Force = 0.1081922E+00[ 0.414E-01, 0.175E+00]  d Energy = 0.1084026E+00-0.210E-03
 d Force = 0.3652881E+00[ 0.297E-01, 0.701E+00]  d Ewald  = 0.3653607E+00-0.726E-04


--------------------------------------------------------------------------------------------------------


    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     8.536948    1.332017
  FORCE total and by dimension   23.071217    8.263146
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.221500  see above
  kinetic energy EKIN   =        16.000784
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.220716 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1954: real time      0.2016
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135959.81 KBytes
  max/ min on nodes  :       7012.87       4296.41

    ORTHCH:  cpu time      0.2239: real time      0.2256
     LOOP+:  cpu time      8.6970: real time      8.7671


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8085: real time      2.8316
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9338: real time      2.9577

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1400659E+00  (-0.2624120E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0347659 magnetization 

  free energy =  -0.180636151963E+04  energy without entropy=  -0.180636151963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0681
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2340: real time      0.2358
  RMM-DIIS:  cpu time      1.0169: real time      1.0243
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4497

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1850351E-02  (-0.1934550E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0345353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  0.7852

  free energy =  -0.180636336999E+04  energy without entropy=  -0.180636336999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2279: real time      0.2297
  RMM-DIIS:  cpu time      1.2085: real time      1.2172
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6167: real time      1.6283

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4756624E-03  (-0.4712845E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0344430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7346
  0.7346  0.7346

  free energy =  -0.180636384565E+04  energy without entropy=  -0.180636384565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: 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      0.8394: real time      0.8456
    ORTHCH:  cpu time      0.0567: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1979: real time      1.2069

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3903549E-04  (-0.4869692E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0344430 magnetization 

  free energy =  -0.180636388468E+04  energy without entropy=  -0.180636388468E+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      0.6189: real time      0.6230
    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  =     -1806.36388468 eV

  energy  without entropy=    -1806.36388468  energy(sigma->0) =    -1806.36388468
 
 d Force = 0.1421518E+00[ 0.737E-01, 0.211E+00]  d Energy = 0.1423845E+00-0.233E-03
 d Force = 0.5888536E+00[ 0.252E+00, 0.925E+00]  d Ewald  = 0.5889454E+00-0.918E-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     7.938022    1.316448
  FORCE total and by dimension   22.801554    7.696688
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.363885  see above
  kinetic energy EKIN   =        16.142377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.221508 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1947: real time      0.2028
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135961.60 KBytes
  max/ min on nodes  :       7013.90       4296.30

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.5689: real time      8.6476


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8753: real time      2.8973
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0086: real time      3.0316

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1650387E+00  (-0.3136813E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0301866 magnetization 

  free energy =  -0.180652888438E+04  energy without entropy=  -0.180652888438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0890
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2598: real time      0.2616
  RMM-DIIS:  cpu time      1.0983: real time      1.1059
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0584: real time      0.0588
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5797: real time      1.5906

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2094645E-02  (-0.2155028E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0312837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149

  free energy =  -0.180653097903E+04  energy without entropy=  -0.180653097903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2472: real time      0.2489
  RMM-DIIS:  cpu time      1.2505: real time      1.2599
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6849: real time      1.6972

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4793279E-03  (-0.4800345E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0319986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503  0.6503

  free energy =  -0.180653145835E+04  energy without entropy=  -0.180653145835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2367: real time      0.2384
  RMM-DIIS:  cpu time      0.8862: real time      0.8927
    ORTHCH:  cpu time      0.0876: real time      0.0880
       DOS:  cpu time      0.0085: real time      0.0085
    --------------------------------------------
      LOOP:  cpu time      1.2905: real time      1.2995

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.4196144E-04  (-0.5505488E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0319986 magnetization 

  free energy =  -0.180653150031E+04  energy without entropy=  -0.180653150031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0621: real time      0.0624
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5992: real time      0.6025
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0509: real time      0.0511
    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  =     -1806.53150031 eV

  energy  without entropy=    -1806.53150031  energy(sigma->0) =    -1806.53150031
 
 d Force = 0.1673950E+00[ 0.963E-01, 0.238E+00]  d Energy = 0.1676156E+00-0.221E-03
 d Force = 0.7923087E+00[ 0.452E+00, 0.113E+01]  d Ewald  = 0.7923855E+00-0.768E-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     7.168830    1.296639
  FORCE total and by dimension   22.458445    6.958574
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.531500  see above
  kinetic energy EKIN   =        16.309034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.222467 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.983
    WAVPRE:  cpu time      0.2017: real time      0.2345
    FEWALD:  cpu time      0.0205: real time      0.0206

 real space projection operators:
  total allocation   :     135968.17 KBytes
  max/ min on nodes  :       7016.15       4296.95

    ORTHCH:  cpu time      0.2522: real time      0.2536
     LOOP+:  cpu time      8.9867: real time      9.0846


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0789
    SETDIJ:  cpu time      0.0147: real time      0.0147
     EDDAV:  cpu time      2.7743: real time      2.7945
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9225: real time      2.9436

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1788683E+00  (-0.3505779E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.0284354 magnetization 

  free energy =  -0.180671032668E+04  energy without entropy=  -0.180671032668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0944: real time      0.0950
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0241: real time      1.0313
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4706: real time      1.4804

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2205849E-02  (-0.2258891E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.0282782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5232
  0.5232

  free energy =  -0.180671253253E+04  energy without entropy=  -0.180671253253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      1.2312: real time      1.2401
    ORTHCH:  cpu time      0.0632: real time      0.0635
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0659: real time      0.0662
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6635: real time      1.6752

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5320876E-03  (-0.5290317E-03)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.0282147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982  0.6982

  free energy =  -0.180671306462E+04  energy without entropy=  -0.180671306462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8702: real time      0.8770
    ORTHCH:  cpu time      0.0678: real time      0.0684
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2397: real time      1.2490

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.4057171E-04  (-0.5788336E-04)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.0282147 magnetization 

  free energy =  -0.180671310519E+04  energy without entropy=  -0.180671310519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5821: real time      0.5856
    FORCOR:  cpu time      0.1010: real time      0.1117
    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  =     -1806.71310519 eV

  energy  without entropy=    -1806.71310519  energy(sigma->0) =    -1806.71310519
 
 d Force = 0.1813394E+00[ 0.107E+00, 0.255E+00]  d Energy = 0.1816049E+00-0.265E-03
 d Force = 0.9596701E+00[ 0.613E+00, 0.131E+01]  d Ewald  = 0.9597381E+00-0.680E-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     6.285740    1.275803
  FORCE total and by dimension   22.097564    6.104032
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.713105  see above
  kinetic energy EKIN   =        16.489585
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.223521 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.982
    WAVPRE:  cpu time      0.1867: real time      0.2226
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.52 KBytes
  max/ min on nodes  :       7017.83       4297.25

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.6327: real time      8.7413


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7933: real time      2.8129
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9178: real time      2.9383

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1811683E+00  (-0.3138411E-02)
 number of electron    1200.0000038 magnetization 
 augmentation part      -32.0233767 magnetization 

  free energy =  -0.180689423292E+04  energy without entropy=  -0.180689423292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2343: real time      0.2357
  RMM-DIIS:  cpu time      1.0598: real time      1.0671
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4752: real time      1.4852

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2149415E-02  (-0.2247345E-02)
 number of electron    1200.0000038 magnetization 
 augmentation part      -32.0248776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5700
  0.5700

  free energy =  -0.180689638233E+04  energy without entropy=  -0.180689638233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2345: real time      0.2361
  RMM-DIIS:  cpu time      1.2311: real time      1.2402
    ORTHCH:  cpu time      0.0656: real time      0.0659
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0693: real time      0.0696
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6742: real time      1.6862

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5018371E-03  (-0.5007362E-03)
 number of electron    1200.0000038 magnetization 
 augmentation part      -32.0258329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8297
  0.8297  0.8297

  free energy =  -0.180689688417E+04  energy without entropy=  -0.180689688417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      0.8791: real time      0.8855
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2399: real time      1.2486

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.3191455E-04  (-0.5988713E-04)
 number of electron    1200.0000038 magnetization 
 augmentation part      -32.0258329 magnetization 

  free energy =  -0.180689691609E+04  energy without entropy=  -0.180689691609E+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      0.1011: real time      0.1014
    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  =     -1806.89691609 eV

  energy  without entropy=    -1806.89691609  energy(sigma->0) =    -1806.89691609
 
 d Force = 0.1836762E+00[ 0.107E+00, 0.260E+00]  d Energy = 0.1838109E+00-0.135E-03
 d Force = 0.1081248E+01[ 0.727E+00, 0.144E+01]  d Ewald  = 0.1081282E+01-0.343E-04


--------------------------------------------------------------------------------------------------------


    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     5.356376    1.256962
  FORCE total and by dimension   21.771219    5.199081
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.896916  see above
  kinetic energy EKIN   =        16.672539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  431.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.224377 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.983
    WAVPRE:  cpu time      0.1949: real time      0.2015
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135941.64 KBytes
  max/ min on nodes  :       7017.47       4298.10

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      8.6615: real time      8.7290


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7671: real time      2.7996
       DOS:  cpu time      0.0155: real time      0.0155
    CHARGE:  cpu time      0.0642: real time      0.0645
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9182: real time      2.9516

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1736182E+00  (-0.2344886E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0214181 magnetization 

  free energy =  -0.180707050236E+04  energy without entropy=  -0.180707050236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0620
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2667: real time      0.2685
  RMM-DIIS:  cpu time      1.0268: real time      1.0341
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4730: real time      1.4840

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1930058E-02  (-0.2002762E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0219112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6116
  0.6116

  free energy =  -0.180707243242E+04  energy without entropy=  -0.180707243242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.1927: real time      1.2016
    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      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6048: real time      1.6163

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4257127E-03  (-0.4285222E-03)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0221545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8216
  0.8216  0.8216

  free energy =  -0.180707285813E+04  energy without entropy=  -0.180707285813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8670: real time      0.8734
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2248: real time      1.2335

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3285729E-04  (-0.5244652E-04)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0221545 magnetization 

  free energy =  -0.180707289099E+04  energy without entropy=  -0.180707289099E+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      0.5844: real time      0.5879
    FORCOR:  cpu time      0.1003: real time      0.1179
    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  =     -1807.07289099 eV

  energy  without entropy=    -1807.07289099  energy(sigma->0) =    -1807.07289099
 
 d Force = 0.1758687E+00[ 0.976E-01, 0.254E+00]  d Energy = 0.1759749E+00-0.106E-03
 d Force = 0.1153549E+01[ 0.793E+00, 0.151E+01]  d Ewald  = 0.1153560E+01-0.116E-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     4.941312    1.241863
  FORCE total and by dimension   21.509706    4.297948
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.072891  see above
  kinetic energy EKIN   =        16.847811
  kin. lattice  EKIN_LAT=         0.000000  (temperature  435.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.225080 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   418.493
 mean temperature <T/S>/<1/S>  :   418.493

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.1962: real time      0.2324
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135937.41 KBytes
  max/ min on nodes  :       7017.46       4300.16

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.5723: real time      8.7007


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8431: real time      2.8626
       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      2.9676: real time      2.9883

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1578540E+00  (-0.2361811E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0171851 magnetization 

  free energy =  -0.180723071213E+04  energy without entropy=  -0.180723071213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0611
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2310: real time      0.2327
  RMM-DIIS:  cpu time      1.1085: real time      1.1181
    ORTHCH:  cpu time      0.0621: real time      0.0624
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0613: real time      0.0617
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5361: real time      1.5500

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1932683E-02  (-0.2015754E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0190003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7337
  0.7337

  free energy =  -0.180723264482E+04  energy without entropy=  -0.180723264482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0632
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2595: real time      0.2613
  RMM-DIIS:  cpu time      1.2851: real time      1.2946
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0564: real time      0.0567
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7401: real time      1.7526

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4234068E-03  (-0.4207194E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0200563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  0.7913  0.7913

  free energy =  -0.180723306822E+04  energy without entropy=  -0.180723306822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2462: real time      0.2478
  RMM-DIIS:  cpu time      0.8969: real time      0.9037
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2740: real time      1.2833

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3965220E-04  (-0.5191890E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0200563 magnetization 

  free energy =  -0.180723310787E+04  energy without entropy=  -0.180723310787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0537: real time      0.0540
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5980: real time      0.6015
    FORCOR:  cpu time      0.1012: real time      0.1017
    FORHAR:  cpu time      0.0509: 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  =     -1807.23310787 eV

  energy  without entropy=    -1807.23310787  energy(sigma->0) =    -1807.23310787
 
 d Force = 0.1601271E+00[ 0.806E-01, 0.240E+00]  d Energy = 0.1602169E+00-0.898E-04
 d Force = 0.1177353E+01[ 0.812E+00, 0.154E+01]  d Ewald  = 0.1177368E+01-0.143E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     5.245197    1.230900
  FORCE total and by dimension   21.319806    3.661258
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.233108  see above
  kinetic energy EKIN   =        17.007480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  440.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.225628 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1955: real time      0.2053
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.83 KBytes
  max/ min on nodes  :       7018.01       4301.11

    ORTHCH:  cpu time      0.2267: real time      0.2281
     LOOP+:  cpu time      8.8874: real time      8.9652


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8906: real time      2.9137
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0639: real time      0.0643
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0296: real time      3.0537

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1359696E+00  (-0.2594781E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0164946 magnetization 

  free energy =  -0.180736903786E+04  energy without entropy=  -0.180736903786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0881
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2686: real time      0.2709
  RMM-DIIS:  cpu time      1.1451: real time      1.1553
    ORTHCH:  cpu time      0.0627: real time      0.0631
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0636: real time      0.0643
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6429: real time      1.6577

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2153830E-02  (-0.2213721E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0170242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6780
  0.6780

  free energy =  -0.180737119169E+04  energy without entropy=  -0.180737119169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0646
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2685: real time      0.2711
  RMM-DIIS:  cpu time      1.3528: real time      1.3643
    ORTHCH:  cpu time      0.0628: real time      0.0636
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0630: real time      0.0634
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8268: real time      1.8427

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4892526E-03  (-0.4847748E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0172737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6375
  0.6375  0.6375

  free energy =  -0.180737168094E+04  energy without entropy=  -0.180737168094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2687: real time      0.2712
  RMM-DIIS:  cpu time      0.9654: real time      0.9746
    ORTHCH:  cpu time      0.0664: real time      0.0668
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3770: real time      1.3896

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4717366E-04  (-0.5489156E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0172737 magnetization 

  free energy =  -0.180737172811E+04  energy without entropy=  -0.180737172811E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0639: real time      0.0643
    FORLOC:  cpu time      0.0460: real time      0.0461
    FORNL :  cpu time      0.6879: real time      0.6937
    FORCOR:  cpu time      0.1147: real time      0.1155
    FORHAR:  cpu time      0.0593: real time      0.0595
    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  =     -1807.37172811 eV

  energy  without entropy=    -1807.37172811  energy(sigma->0) =    -1807.37172811
 
 d Force = 0.1384710E+00[ 0.580E-01, 0.219E+00]  d Energy = 0.1386202E+00-0.149E-03
 d Force = 0.1155936E+01[ 0.786E+00, 0.153E+01]  d Ewald  = 0.1155976E+01-0.402E-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     5.507649    1.223649
  FORCE total and by dimension   21.194219    3.766396
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.371728  see above
  kinetic energy EKIN   =        17.145618
  kin. lattice  EKIN_LAT=         0.000000  (temperature  443.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.226110 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2672: real time      0.3168
    FEWALD:  cpu time      0.0132: real time      0.0132

 real space projection operators:
  total allocation   :     135946.99 KBytes
  max/ min on nodes  :       7019.02       4303.44

    ORTHCH:  cpu time      0.3708: real time      0.3743
     LOOP+:  cpu time      9.6103: real time      9.7433


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0786
    SETDIJ:  cpu time      0.0176: real time      0.0176
     EDDAV:  cpu time      3.2174: real time      3.2516
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.3688: real time      3.4051

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1099611E+00  (-0.2925576E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0137701 magnetization 

  free energy =  -0.180748164207E+04  energy without entropy=  -0.180748164207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0649
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2386: real time      0.2402
  RMM-DIIS:  cpu time      1.0477: real time      1.0552
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4711: real time      1.4850

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2258509E-02  (-0.2301482E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0152213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5065
  0.5065

  free energy =  -0.180748390058E+04  energy without entropy=  -0.180748390058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      1.2646: real time      1.2764
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6805: real time      1.6951

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5575016E-03  (-0.5536655E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0161830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5756
  0.5756  0.5756

  free energy =  -0.180748445808E+04  energy without entropy=  -0.180748445808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2373: real time      0.2389
  RMM-DIIS:  cpu time      0.8633: real time      0.8695
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2314: real time      1.2399

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4796071E-04  (-0.5843377E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0161830 magnetization 

  free energy =  -0.180748450604E+04  energy without entropy=  -0.180748450604E+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      0.5848: real time      0.5880
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1807.48450604 eV

  energy  without entropy=    -1807.48450604  energy(sigma->0) =    -1807.48450604
 
 d Force = 0.1124520E+00[ 0.312E-01, 0.194E+00]  d Energy = 0.1127779E+00-0.326E-03
 d Force = 0.1093663E+01[ 0.721E+00, 0.147E+01]  d Ewald  = 0.1093751E+01-0.873E-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     5.719840    1.219558
  FORCE total and by dimension   21.123371    3.811682
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.484506  see above
  kinetic energy EKIN   =        17.257834
  kin. lattice  EKIN_LAT=         0.000000  (temperature  446.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.226672 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1931: real time      0.2003
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.86 KBytes
  max/ min on nodes  :       7019.30       4303.55

    ORTHCH:  cpu time      0.2249: real time      0.2265
     LOOP+:  cpu time      9.1010: real time      9.1930


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      3.0431: real time      3.0649
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1749: real time      3.1977

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8091604E-01  (-0.3274357E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0142752 magnetization 

  free energy =  -0.180756537413E+04  energy without entropy=  -0.180756537413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0843
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2815: real time      0.2831
  RMM-DIIS:  cpu time      1.1165: real time      1.1240
    ORTHCH:  cpu time      0.0706: real time      0.0710
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6171: real time      1.6273

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2119847E-02  (-0.2182187E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0140976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4799
  0.4799

  free energy =  -0.180756749397E+04  energy without entropy=  -0.180756749397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.2408: real time      1.2598
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.6515: real time      1.6730

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4862757E-03  (-0.4861357E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0138907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7224
  0.7224  0.7224

  free energy =  -0.180756798025E+04  energy without entropy=  -0.180756798025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.7832: real time      1.7926
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.1429: real time      2.1547

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3504739E-04  (-0.5592977E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0138907 magnetization 

  free energy =  -0.180756801529E+04  energy without entropy=  -0.180756801529E+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      0.5813: real time      0.5847
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1807.56801529 eV

  energy  without entropy=    -1807.56801529  energy(sigma->0) =    -1807.56801529
 
 d Force = 0.8313043E-01[ 0.122E-02, 0.165E+00]  d Energy = 0.8350925E-01-0.379E-03
 d Force = 0.9949458E+00[ 0.620E+00, 0.137E+01]  d Ewald  = 0.9951003E+00-0.155E-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     5.873483    1.217994
  FORCE total and by dimension   21.096270    3.824598
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.568015  see above
  kinetic energy EKIN   =        17.340802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  448.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.227214 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1964: real time      0.2029
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135940.77 KBytes
  max/ min on nodes  :       7021.02       4304.67

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      9.9315: real time     10.0150


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7889: real time      2.8119
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9130: real time      2.9368

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4878143E-01  (-0.2642635E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0111371 magnetization 

  free energy =  -0.180761676168E+04  energy without entropy=  -0.180761676168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0941
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2448: real time      0.2464
  RMM-DIIS:  cpu time      1.0162: real time      1.0235
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4753: real time      1.4854

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1973079E-02  (-0.2072597E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0126798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158

  free energy =  -0.180761873475E+04  energy without entropy=  -0.180761873475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.1908: real time      1.2008
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6044: real time      1.6168

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4388534E-03  (-0.4393667E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0135338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8459
  0.8459  0.8459

  free energy =  -0.180761917361E+04  energy without entropy=  -0.180761917361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2341: real time      0.2358
  RMM-DIIS:  cpu time      0.8708: real time      0.8774
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0076: real time      0.0077
    --------------------------------------------
      LOOP:  cpu time      1.2394: real time      1.2485

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3529523E-04  (-0.5489887E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0135338 magnetization 

  free energy =  -0.180761920890E+04  energy without entropy=  -0.180761920890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0707: real time      0.0711
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6346: real time      0.6428
    FORCOR:  cpu time      0.0997: real time      0.1001
    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  =     -1807.61920890 eV

  energy  without entropy=    -1807.61920890  energy(sigma->0) =    -1807.61920890
 
 d Force = 0.5080348E-01[-0.321E-01, 0.134E+00]  d Energy = 0.5119361E-01-0.390E-03
 d Force = 0.8643864E+00[ 0.489E+00, 0.124E+01]  d Ewald  = 0.8646160E+00-0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1064: real time      0.1162


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.963166    1.218705
  FORCE total and by dimension   21.108586    3.894117
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.619209  see above
  kinetic energy EKIN   =        17.391516
  kin. lattice  EKIN_LAT=         0.000000  (temperature  449.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.227693 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1896: real time      0.2185
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135952.36 KBytes
  max/ min on nodes  :       7024.61       4304.90

    ORTHCH:  cpu time      0.2273: real time      0.2289
     LOOP+:  cpu time      8.6769: real time      8.7858


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7871: real time      2.8113
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9110: real time      2.9362

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1357235E-01  (-0.2617987E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0121460 magnetization 

  free energy =  -0.180763274596E+04  energy without entropy=  -0.180763274596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2327
  RMM-DIIS:  cpu time      1.0207: real time      1.0304
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0576
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4382: real time      1.4511

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2082012E-02  (-0.2165830E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0121769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7245
  0.7245

  free energy =  -0.180763482797E+04  energy without entropy=  -0.180763482797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2635: real time      0.2661
  RMM-DIIS:  cpu time      1.3550: real time      1.3654
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0621: real time      0.0625
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8185: real time      1.8329

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4517265E-03  (-0.4479710E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0122074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  0.7673  0.7673

  free energy =  -0.180763527970E+04  energy without entropy=  -0.180763527970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0637
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2549: real time      0.2565
  RMM-DIIS:  cpu time      0.9579: real time      0.9652
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3484: real time      1.3584

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.4445280E-04  (-0.5646710E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0122074 magnetization 

  free energy =  -0.180763532415E+04  energy without entropy=  -0.180763532415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0564
    FORLOC:  cpu time      0.0417: real time      0.0419
    FORNL :  cpu time      0.6239: real time      0.6275
    FORCOR:  cpu time      0.1059: real time      0.1063
    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  =     -1807.63532415 eV

  energy  without entropy=    -1807.63532415  energy(sigma->0) =    -1807.63532415
 
 d Force = 0.1566803E-01[-0.683E-01, 0.997E-01]  d Energy = 0.1611525E-01-0.447E-03
 d Force = 0.7072474E+00[ 0.333E+00, 0.108E+01]  d Ewald  = 0.7075428E+00-0.295E-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     5.986331    1.221993
  FORCE total and by dimension   21.165543    4.115562
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.635324  see above
  kinetic energy EKIN   =        17.407189
  kin. lattice  EKIN_LAT=         0.000000  (temperature  450.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.228135 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1984: real time      0.2061
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135949.84 KBytes
  max/ min on nodes  :       7023.35       4305.52

    ORTHCH:  cpu time      0.2327: real time      0.2341
     LOOP+:  cpu time      8.9347: real time      9.0158


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.9147: real time      3.9403
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      4.0407: real time      4.0672

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2366109E-01  (-0.2131571E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0105980 magnetization 

  free energy =  -0.180761161860E+04  energy without entropy=  -0.180761161860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2373: real time      0.2389
  RMM-DIIS:  cpu time      1.0246: real time      1.0325
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0564: real time      0.0605
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4499: real time      1.4643

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2241547E-02  (-0.2303810E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0120266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6940
  0.6940

  free energy =  -0.180761386015E+04  energy without entropy=  -0.180761386015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2990: real time      0.3010
  RMM-DIIS:  cpu time      1.2536: real time      1.2627
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7308: real time      1.7431

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5643932E-03  (-0.5627579E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0128499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5917
  0.5917  0.5917

  free energy =  -0.180761442454E+04  energy without entropy=  -0.180761442454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2393: real time      0.2408
  RMM-DIIS:  cpu time      0.9379: real time      0.9445
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3047: real time      1.3146

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.5144195E-04  (-0.5826101E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0128499 magnetization 

  free energy =  -0.180761447599E+04  energy without entropy=  -0.180761447599E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5854: real time      0.5886
    FORCOR:  cpu time      0.1024: 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  =     -1807.61447599 eV

  energy  without entropy=    -1807.61447599  energy(sigma->0) =    -1807.61447599
 
 d Force =-0.2146004E-01[-0.106E+00, 0.635E-01]  d Energy =-0.2084816E-01-0.612E-03
 d Force = 0.5301390E+00[ 0.158E+00, 0.902E+00]  d Ewald  = 0.5304808E+00-0.342E-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     5.945259    1.228541
  FORCE total and by dimension   21.278956    4.484740
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.614476  see above
  kinetic energy EKIN   =        17.385862
  kin. lattice  EKIN_LAT=         0.000000  (temperature  449.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.228614 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1919: real time      0.2030
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135943.97 KBytes
  max/ min on nodes  :       7022.01       4305.61

    ORTHCH:  cpu time      0.2252: real time      0.2267
     LOOP+:  cpu time      9.8723: real time      9.9569


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8076: real time      2.8287
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9321: real time      2.9540

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6117093E-01  (-0.2565521E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0132516 magnetization 

  free energy =  -0.180755325362E+04  energy without entropy=  -0.180755325362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0690: real time      1.0763
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4803: real time      1.4901

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2082649E-02  (-0.2133603E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0127340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5149
  0.5149

  free energy =  -0.180755533627E+04  energy without entropy=  -0.180755533627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2128: real time      1.2223
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6261: real time      1.6381

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4860752E-03  (-0.4898273E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0123908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4745
  0.4745  0.4745

  free energy =  -0.180755582234E+04  energy without entropy=  -0.180755582234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2329: real time      0.2344
  RMM-DIIS:  cpu time      0.8621: real time      0.8684
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2237: real time      1.2323

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.4101318E-04  (-0.5066976E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0123908 magnetization 

  free energy =  -0.180755586335E+04  energy without entropy=  -0.180755586335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5809: real time      0.5844
    FORCOR:  cpu time      0.1012: real time      0.1017
    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  =     -1807.55586335 eV

  energy  without entropy=    -1807.55586335  energy(sigma->0) =    -1807.55586335
 
 d Force =-0.5936074E-01[-0.145E+00, 0.265E-01]  d Energy =-0.5861263E-01-0.748E-03
 d Force = 0.3414999E+00[-0.262E-01, 0.709E+00]  d Ewald  = 0.3418519E+00-0.352E-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     5.845937    1.239022
  FORCE total and by dimension   21.460491    4.834392
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.555863  see above
  kinetic energy EKIN   =        17.326802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  448.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.229062 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1877: real time      0.2349
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135937.58 KBytes
  max/ min on nodes  :       7021.19       4306.35

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.6240: real time      8.7339


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7892: real time      2.8087
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9115: real time      2.9318

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9730675E-01  (-0.2975385E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0117616 magnetization 

  free energy =  -0.180745851559E+04  energy without entropy=  -0.180745851559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0637: real time      1.0741
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0704: real time      0.0708
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4964: real time      1.5096

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1991202E-02  (-0.2046263E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0129798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3885
  0.3885

  free energy =  -0.180746050680E+04  energy without entropy=  -0.180746050680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2351: real time      0.2368
  RMM-DIIS:  cpu time      1.1918: real time      1.2006
    ORTHCH:  cpu time      0.0565: real time      0.0569
       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      1.6080: real time      1.6195

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4165720E-03  (-0.4247344E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0138897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6272
  0.6272  0.6272

  free energy =  -0.180746092337E+04  energy without entropy=  -0.180746092337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2348: real time      0.2365
  RMM-DIIS:  cpu time      0.8678: real time      0.8744
    ORTHCH:  cpu time      0.0565: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2307: real time      1.2408

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2894217E-04  (-0.5306607E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0138897 magnetization 

  free energy =  -0.180746095231E+04  energy without entropy=  -0.180746095231E+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      0.5892: real time      0.5925
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1807.46095231 eV

  energy  without entropy=    -1807.46095231  energy(sigma->0) =    -1807.46095231
 
 d Force =-0.9569642E-01[-0.181E+00,-0.990E-02]  d Energy =-0.9491104E-01-0.785E-03
 d Force = 0.1520386E+00[-0.209E+00, 0.513E+00]  d Ewald  = 0.1523556E+00-0.317E-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     5.695509    1.254333
  FORCE total and by dimension   21.725685    5.163488
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.460952  see above
  kinetic energy EKIN   =        17.231618
  kin. lattice  EKIN_LAT=         0.000000  (temperature  445.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.229334 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1853: real time      0.2220
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135940.60 KBytes
  max/ min on nodes  :       7022.77       4304.79

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.5880: real time      8.6894


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0105: real time      0.0105
     EDDAV:  cpu time      2.8211: real time      2.8459
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9445: real time      2.9702

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1284347E+00  (-0.2229111E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0156384 magnetization 

  free energy =  -0.180733248872E+04  energy without entropy=  -0.180733248872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      1.1078: real time      1.1159
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0621: real time      0.0625
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5354: real time      1.5466

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1810773E-02  (-0.1967168E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0146704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5944
  0.5944

  free energy =  -0.180733429949E+04  energy without entropy=  -0.180733429949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0628
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2608: real time      0.2626
  RMM-DIIS:  cpu time      1.2804: real time      1.2896
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7364: real time      1.7487

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.3899557E-03  (-0.3997533E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0141466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9300
  0.9300  0.9300

  free energy =  -0.180733468944E+04  energy without entropy=  -0.180733468944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2453: real time      0.2469
  RMM-DIIS:  cpu time      0.9203: real time      0.9268
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2985: real time      1.3076

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.2228237E-04  (-0.5549791E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0141466 magnetization 

  free energy =  -0.180733471173E+04  energy without entropy=  -0.180733471173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0546
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.6070: real time      0.6105
    FORCOR:  cpu time      0.1051: real time      0.1058
    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  =     -1807.33471173 eV

  energy  without entropy=    -1807.33471173  energy(sigma->0) =    -1807.33471173
 
 d Force =-0.1268105E+00[-0.212E+00,-0.421E-01]  d Energy =-0.1262406E+00-0.570E-03
 d Force =-0.2592063E-01[-0.377E+00, 0.325E+00]  d Ewald  =-0.2567458E-01-0.246E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: 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     5.518976    1.274464
  FORCE total and by dimension   22.074360    5.445595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.334712  see above
  kinetic energy EKIN   =        17.105543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  442.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.229169 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   446.584
 mean temperature <T/S>/<1/S>  :   446.584

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.2023: real time      0.2317
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135945.25 KBytes
  max/ min on nodes  :       7022.86       4304.83

    ORTHCH:  cpu time      0.2300: real time      0.2315
     LOOP+:  cpu time      8.9134: real time      9.0194


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.7955: real time      2.8148
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9212: real time      2.9413

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1510990E+00  (-0.2831903E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0163672 magnetization 

  free energy =  -0.180718359043E+04  energy without entropy=  -0.180718359043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0828
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2364: real time      0.2381
  RMM-DIIS:  cpu time      1.0237: real time      1.0308
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4645: real time      1.4744

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2161094E-02  (-0.2360987E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0164618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  0.7817

  free energy =  -0.180718575152E+04  energy without entropy=  -0.180718575152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.1913: real time      1.1999
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6067: real time      1.6183

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.4434650E-03  (-0.4483788E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0164759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8935
  0.8935  0.8935

  free energy =  -0.180718619499E+04  energy without entropy=  -0.180718619499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2327: real time      0.2344
  RMM-DIIS:  cpu time      0.8902: real time      0.8968
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2512: real time      1.2602

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.3681044E-04  (-0.6283027E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0164759 magnetization 

  free energy =  -0.180718623180E+04  energy without entropy=  -0.180718623180E+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      0.6400: real time      0.6434
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1807.18623180 eV

  energy  without entropy=    -1807.18623180  energy(sigma->0) =    -1807.18623180
 
 d Force =-0.1488393E+00[-0.231E+00,-0.662E-01]  d Energy =-0.1484799E+00-0.359E-03
 d Force =-0.1797443E+00[-0.518E+00, 0.159E+00]  d Ewald  =-0.1795924E+00-0.152E-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     5.783821    1.298576
  FORCE total and by dimension   22.491997    5.664044
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.186232  see above
  kinetic energy EKIN   =        16.957652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  438.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.228579 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.015
    WAVPRE:  cpu time      0.1951: real time      0.2023
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135939.38 KBytes
  max/ min on nodes  :       7021.21       4306.25

    ORTHCH:  cpu time      0.2252: real time      0.2269
     LOOP+:  cpu time      8.6490: real time      8.7177


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7361: real time      2.7582
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8604: real time      2.8834

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1607578E+00  (-0.2596018E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0189437 magnetization 

  free energy =  -0.180702543715E+04  energy without entropy=  -0.180702543715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0792
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      1.0252: real time      1.0323
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4605: real time      1.4701

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2515709E-02  (-0.2580181E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0175031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  0.7475

  free energy =  -0.180702795286E+04  energy without entropy=  -0.180702795286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0791
    SETDIJ:  cpu time      0.0164: real time      0.0164
    EDDIAG:  cpu time      0.2402: real time      0.2417
  RMM-DIIS:  cpu time      1.2395: real time      1.2494
    ORTHCH:  cpu time      0.0569: real time      0.0597
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6851: real time      1.7002

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.6408273E-03  (-0.6420839E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0168694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6829
  0.6829  0.6829

  free energy =  -0.180702859369E+04  energy without entropy=  -0.180702859369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2383: real time      0.2398
  RMM-DIIS:  cpu time      0.8786: real time      0.8853
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2454: real time      1.2544

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.5520540E-04  (-0.6366670E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0168694 magnetization 

  free energy =  -0.180702864889E+04  energy without entropy=  -0.180702864889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.6343: real time      0.6386
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1807.02864889 eV

  energy  without entropy=    -1807.02864889  energy(sigma->0) =    -1807.02864889
 
 d Force =-0.1580548E+00[-0.238E+00,-0.786E-01]  d Energy =-0.1575829E+00-0.472E-03
 d Force =-0.2984684E+00[-0.622E+00, 0.256E-01]  d Ewald  =-0.2984266E+00-0.418E-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     5.978591    1.324653
  FORCE total and by dimension   22.943663    5.808917
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.028649  see above
  kinetic energy EKIN   =        16.800684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  434.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.227965 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.018
    WAVPRE:  cpu time      0.1950: real time      0.2015
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135934.71 KBytes
  max/ min on nodes  :       7022.02       4307.21

    ORTHCH:  cpu time      0.2264: real time      0.2281
     LOOP+:  cpu time      8.6523: real time      8.7283


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.9073: real time      2.9324
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0554: real time      0.0556
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0360: real time      3.0621

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1533815E+00  (-0.3148896E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0182891 magnetization 

  free energy =  -0.180687521221E+04  energy without entropy=  -0.180687521221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2407: real time      0.2424
  RMM-DIIS:  cpu time      1.0547: real time      1.0621
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0869: real time      0.0880
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5128: real time      1.5238

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2129768E-02  (-0.2196651E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0187007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5634
  0.5634

  free energy =  -0.180687734198E+04  energy without entropy=  -0.180687734198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2358: real time      0.2373
  RMM-DIIS:  cpu time      1.2107: real time      1.2197
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.6301: real time      1.6418

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4874072E-03  (-0.4981659E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0191105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325  0.6325

  free energy =  -0.180687782939E+04  energy without entropy=  -0.180687782939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0618
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2341: real time      0.2355
  RMM-DIIS:  cpu time      0.8611: real time      0.8672
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2237: real time      1.2336

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3240890E-04  (-0.5378408E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0191105 magnetization 

  free energy =  -0.180687786180E+04  energy without entropy=  -0.180687786180E+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      0.5859: real time      0.5893
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1806.87786180 eV

  energy  without entropy=    -1806.87786180  energy(sigma->0) =    -1806.87786180
 
 d Force =-0.1511602E+00[-0.226E+00,-0.760E-01]  d Energy =-0.1507871E+00-0.373E-03
 d Force =-0.3751260E+00[-0.684E+00,-0.663E-01]  d Ewald  =-0.3751846E+00 0.586E-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     6.088243    1.350132
  FORCE total and by dimension   23.384972    5.871886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.877862  see above
  kinetic energy EKIN   =        16.650631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.227231 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.020
    WAVPRE:  cpu time      0.1947: real time      0.2020
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135929.91 KBytes
  max/ min on nodes  :       7022.93       4306.11

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.7541: real time      8.8301


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7925: real time      2.8122
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9169: real time      2.9374

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1289443E+00  (-0.3001532E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0216217 magnetization 

  free energy =  -0.180674888506E+04  energy without entropy=  -0.180674888506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3022: real time      0.3052
  RMM-DIIS:  cpu time      1.0766: real time      1.0844
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5586: real time      1.5704

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1911090E-02  (-0.1980159E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0199536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4605
  0.4605

  free energy =  -0.180675079615E+04  energy without entropy=  -0.180675079615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2321: real time      0.2339
  RMM-DIIS:  cpu time      1.2685: real time      1.2795
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6794: real time      1.6932

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4107071E-03  (-0.4182069E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0189822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  0.7875  0.7875

  free energy =  -0.180675120686E+04  energy without entropy=  -0.180675120686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0718
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.8801: real time      0.8867
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2502: real time      1.2599

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.2304068E-04  (-0.5257401E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0189822 magnetization 

  free energy =  -0.180675122990E+04  energy without entropy=  -0.180675122990E+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      0.5837: real time      0.5875
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1806.75122990 eV

  energy  without entropy=    -1806.75122990  energy(sigma->0) =    -1806.75122990
 
 d Force =-0.1269064E+00[-0.198E+00,-0.559E-01]  d Energy =-0.1266319E+00-0.274E-03
 d Force =-0.4086165E+00[-0.703E+00,-0.114E+00]  d Ewald  =-0.4087553E+00 0.139E-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     6.310687    1.371491
  FORCE total and by dimension   23.754922    5.846549
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.751230  see above
  kinetic energy EKIN   =        16.524691
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.226539 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.017
    WAVPRE:  cpu time      0.1921: real time      0.1993
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135928.95 KBytes
  max/ min on nodes  :       7023.59       4307.60

    ORTHCH:  cpu time      0.2253: real time      0.2270
     LOOP+:  cpu time      8.7504: real time      8.8232


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.0717: real time      3.0962
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2022: real time      3.2276

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8881419E-01  (-0.1717987E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0193001 magnetization 

  free energy =  -0.180666239267E+04  energy without entropy=  -0.180666239267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2458: real time      0.2474
  RMM-DIIS:  cpu time      1.0557: real time      1.0638
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4877: real time      1.4985

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1547908E-02  (-0.1720120E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0202470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551

  free energy =  -0.180666394058E+04  energy without entropy=  -0.180666394058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2363: real time      0.2378
  RMM-DIIS:  cpu time      1.2043: real time      1.2132
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6238: real time      1.6352

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.3626128E-03  (-0.3725060E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0208749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9390
  0.9390  0.9390

  free energy =  -0.180666430319E+04  energy without entropy=  -0.180666430319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0861
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      0.8647: real time      0.8709
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2520: real time      1.2606

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.1722601E-04  (-0.5075822E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0208749 magnetization 

  free energy =  -0.180666432041E+04  energy without entropy=  -0.180666432041E+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      0.6278: real time      0.6371
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0697: real time      0.0699
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.66432041 eV

  energy  without entropy=    -1806.66432041  energy(sigma->0) =    -1806.66432041
 
 d Force =-0.8709122E-01[-0.154E+00,-0.197E-01]  d Energy =-0.8690948E-01-0.182E-03
 d Force =-0.4051719E+00[-0.688E+00,-0.122E+00]  d Ewald  =-0.4053561E+00 0.184E-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     6.433766    1.385476
  FORCE total and by dimension   23.997156    6.177178
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.664320  see above
  kinetic energy EKIN   =        16.438266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.226054 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.1872: real time      0.2214
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135913.03 KBytes
  max/ min on nodes  :       7023.89       4309.44

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.9710: real time      9.0778


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8850: real time      2.9079
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0095: real time      3.0333

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3819238E-01  (-0.1936093E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0207086 magnetization 

  free energy =  -0.180662611080E+04  energy without entropy=  -0.180662611080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.0270: real time      1.0344
    ORTHCH:  cpu time      0.0572: real time      0.0576
       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      1.4425: real time      1.4526

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1659894E-02  (-0.1740217E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0197240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7410
  0.7410

  free energy =  -0.180662777070E+04  energy without entropy=  -0.180662777070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.2091: real time      1.2178
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6236: real time      1.6348

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4120160E-03  (-0.4185387E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0192677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7540
  0.7540  0.7540

  free energy =  -0.180662818271E+04  energy without entropy=  -0.180662818271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      0.8298: real time      0.8362
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1914: real time      1.2003

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2894073E-04  (-0.4352544E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0192677 magnetization 

  free energy =  -0.180662821166E+04  energy without entropy=  -0.180662821166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.6316: real time      0.6436
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1806.62821166 eV

  energy  without entropy=    -1806.62821166  energy(sigma->0) =    -1806.62821166
 
 d Force =-0.3628204E-01[-0.102E+00, 0.291E-01]  d Energy =-0.3610876E-01-0.173E-03
 d Force =-0.3784154E+00[-0.654E+00,-0.103E+00]  d Ewald  =-0.3786102E+00 0.195E-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     6.423329    1.389675
  FORCE total and by dimension   24.069882    6.349136
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.628212  see above
  kinetic energy EKIN   =        16.402231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.225980 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1939: real time      0.2049
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135908.93 KBytes
  max/ min on nodes  :       7024.91       4309.65

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6612: real time      8.7503


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7419: real time      2.7622
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8649: real time      2.8861

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1733284E-01  (-0.2171549E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0173422 magnetization 

  free energy =  -0.180664551556E+04  energy without entropy=  -0.180664551556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0120
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0253: real time      1.0328
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4494

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1564481E-02  (-0.1609861E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0189042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7364
  0.7364

  free energy =  -0.180664708004E+04  energy without entropy=  -0.180664708004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.2397: real time      1.2519
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6494: real time      1.6643

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3620159E-03  (-0.3616438E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0198281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6117
  0.6117  0.6117

  free energy =  -0.180664744205E+04  energy without entropy=  -0.180664744205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2329: real time      0.2346
  RMM-DIIS:  cpu time      0.8251: real time      0.8317
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1860: real time      1.1951

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3577612E-04  (-0.4056459E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0198281 magnetization 

  free energy =  -0.180664747783E+04  energy without entropy=  -0.180664747783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0635: real time      0.0638
    FORLOC:  cpu time      0.0588: real time      0.0590
    FORNL :  cpu time      0.5969: real time      0.6005
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1806.64747783 eV

  energy  without entropy=    -1806.64747783  energy(sigma->0) =    -1806.64747783
 
 d Force = 0.1904431E-01[-0.458E-01, 0.839E-01]  d Energy = 0.1926617E-01-0.222E-03
 d Force =-0.3473405E+00[-0.621E+00,-0.738E-01]  d Ewald  =-0.3475286E+00 0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: 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     6.351372    1.383294
  FORCE total and by dimension   23.959360    6.302519
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.647478  see above
  kinetic energy EKIN   =        16.421052
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.226426 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1926: real time      0.1995
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135926.69 KBytes
  max/ min on nodes  :       7028.82       4310.42

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.5329: real time      8.6129


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0935: real time      0.0942
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8778: real time      2.8989
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0366: real time      3.0586

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.6983274E-01  (-0.1323130E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0186946 magnetization 

  free energy =  -0.180671727479E+04  energy without entropy=  -0.180671727479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0927
    SETDIJ:  cpu time      0.0105: real time      0.0105
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.0155: real time      1.0231
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4563: real time      1.4665

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1436009E-02  (-0.1490003E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0176917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5608
  0.5608

  free energy =  -0.180671871080E+04  energy without entropy=  -0.180671871080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2150: real time      1.2247
    ORTHCH:  cpu time      0.0872: real time      0.0876
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6632: real time      1.6756

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3489093E-03  (-0.3572128E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0170582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5539
  0.5539  0.5539

  free energy =  -0.180671905971E+04  energy without entropy=  -0.180671905971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      0.8003: real time      0.8067
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1605: real time      1.1691

 eigenvalue-minimisations  :  1115
 total energy-change (2. order) :-0.2332540E-04  (-0.3603208E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0170582 magnetization 

  free energy =  -0.180671908303E+04  energy without entropy=  -0.180671908303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5899: real time      0.5933
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1806.71908303 eV

  energy  without entropy=    -1806.71908303  energy(sigma->0) =    -1806.71908303
 
 d Force = 0.7126845E-01[ 0.462E-02, 0.138E+00]  d Energy = 0.7160520E-01-0.337E-03
 d Force =-0.3328524E+00[-0.610E+00,-0.562E-01]  d Ewald  =-0.3330444E+00 0.192E-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     6.089750    1.366881
  FORCE total and by dimension   23.675068    6.038259
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.719083  see above
  kinetic energy EKIN   =        16.491660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.227423 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1881: real time      0.2838
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135930.54 KBytes
  max/ min on nodes  :       7028.08       4311.25

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.6630: real time      8.8227


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      3.0808: real time      3.1051
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2119: real time      3.2372

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1114593E+00  (-0.2353242E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0113751 magnetization 

  free energy =  -0.180683051905E+04  energy without entropy=  -0.180683051905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0832
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2533: real time      0.2550
  RMM-DIIS:  cpu time      1.0815: real time      1.0895
    ORTHCH:  cpu time      0.0592: real time      0.0595
       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      1.5472: real time      1.5582

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1775504E-02  (-0.1832097E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0146037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4954
  0.4954

  free energy =  -0.180683229455E+04  energy without entropy=  -0.180683229455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2406: real time      0.2422
  RMM-DIIS:  cpu time      1.3012: real time      1.3193
    ORTHCH:  cpu time      0.0575: real time      0.0578
       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      1.7261: real time      1.7469

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4280928E-03  (-0.4344097E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0169007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  0.6898  0.6898

  free energy =  -0.180683272265E+04  energy without entropy=  -0.180683272265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2364: real time      0.2379
  RMM-DIIS:  cpu time      0.8390: real time      0.8450
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2044: real time      1.2126

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2673353E-04  (-0.4657461E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0169007 magnetization 

  free energy =  -0.180683274938E+04  energy without entropy=  -0.180683274938E+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      0.5866: real time      0.5900
    FORCOR:  cpu time      0.1019: real time      0.1023
    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  =     -1806.83274938 eV

  energy  without entropy=    -1806.83274938  energy(sigma->0) =    -1806.83274938
 
 d Force = 0.1132669E+00[ 0.435E-01, 0.183E+00]  d Energy = 0.1136663E+00-0.399E-03
 d Force =-0.3540251E+00[-0.638E+00,-0.698E-01]  d Ewald  =-0.3542331E+00 0.208E-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     5.624535    1.342456
  FORCE total and by dimension   23.252028    5.573022
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.832749  see above
  kinetic energy EKIN   =        16.603939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.228811 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.982
    WAVPRE:  cpu time      0.1902: real time      0.2316
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135932.41 KBytes
  max/ min on nodes  :       7029.38       4312.30

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      9.0383: real time      9.1538


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8117: real time      2.8476
       DOS:  cpu time      0.0127: real time      0.0127
    CHARGE:  cpu time      0.0534: real time      0.0590
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      2.9516: real time      2.9937

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1382037E+00  (-0.2363602E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0125422 magnetization 

  free energy =  -0.180697092640E+04  energy without entropy=  -0.180697092640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0195: real time      1.0269
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4323: real time      1.4423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1917663E-02  (-0.2069864E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0125328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6819
  0.6819

  free energy =  -0.180697284406E+04  energy without entropy=  -0.180697284406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.1981: real time      1.2066
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6084: real time      1.6206

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4697880E-03  (-0.4740074E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0125210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8745
  0.8745  0.8745

  free energy =  -0.180697331385E+04  energy without entropy=  -0.180697331385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8732: real time      0.8793
    ORTHCH:  cpu time      0.0563: real time      0.0569
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2317: real time      1.2404

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2382910E-04  (-0.5481265E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0125210 magnetization 

  free energy =  -0.180697333767E+04  energy without entropy=  -0.180697333767E+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      0.5818: real time      0.5853
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.97333767 eV

  energy  without entropy=    -1806.97333767  energy(sigma->0) =    -1806.97333767
 
 d Force = 0.1403835E+00[ 0.668E-01, 0.214E+00]  d Energy = 0.1405883E+00-0.205E-03
 d Force =-0.4246386E+00[-0.719E+00,-0.130E+00]  d Ewald  =-0.4248742E+00 0.236E-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     5.156372    1.313676
  FORCE total and by dimension   22.753541    4.945227
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.973338  see above
  kinetic energy EKIN   =        16.743168
  kin. lattice  EKIN_LAT=         0.000000  (temperature  433.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.230169 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   429.595
 mean temperature <T/S>/<1/S>  :   429.595

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
    WAVPRE:  cpu time      0.1981: real time      0.2125
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135926.10 KBytes
  max/ min on nodes  :       7026.98       4311.82

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.5734: real time      8.6904


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8974: real time      2.9207
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0207: real time      3.0449

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1475255E+00  (-0.2987250E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0066049 magnetization 

  free energy =  -0.180712083934E+04  energy without entropy=  -0.180712083934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2327: real time      0.2344
  RMM-DIIS:  cpu time      1.0503: real time      1.0580
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4619: real time      1.4725

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2261958E-02  (-0.2364635E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0101245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738

  free energy =  -0.180712310130E+04  energy without entropy=  -0.180712310130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.1958: real time      1.2042
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6064: real time      1.6182

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4764841E-03  (-0.4808305E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0121003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7337
  0.7337  0.7337

  free energy =  -0.180712357778E+04  energy without entropy=  -0.180712357778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      0.8779: real time      0.8844
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2395: real time      1.2484

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.3849994E-04  (-0.6014509E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0121003 magnetization 

  free energy =  -0.180712361628E+04  energy without entropy=  -0.180712361628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5854: real time      0.5886
    FORCOR:  cpu time      0.1003: real time      0.1006
    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  =     -1807.12361628 eV

  energy  without entropy=    -1807.12361628  energy(sigma->0) =    -1807.12361628
 
 d Force = 0.1500711E+00[ 0.721E-01, 0.228E+00]  d Energy = 0.1502786E+00-0.207E-03
 d Force =-0.5508531E+00[-0.856E+00,-0.245E+00]  d Ewald  =-0.5511409E+00 0.288E-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     4.638933    1.283879
  FORCE total and by dimension   22.237432    4.200632
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.123616  see above
  kinetic energy EKIN   =        16.892094
  kin. lattice  EKIN_LAT=         0.000000  (temperature  437.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.231522 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.977
    WAVPRE:  cpu time      0.1918: real time      0.2030
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135925.09 KBytes
  max/ min on nodes  :       7029.05       4311.46

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.6743: real time      8.7505


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.1611: real time      3.1871
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0601: real time      0.0605
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.2944: real time      3.3215

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1402579E+00  (-0.2168023E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0083964 magnetization 

  free energy =  -0.180726383566E+04  energy without entropy=  -0.180726383566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0630
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2589: real time      0.2607
  RMM-DIIS:  cpu time      1.0761: real time      1.0836
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5261: real time      1.5365

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2116332E-02  (-0.2164558E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0079688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5798
  0.5798

  free energy =  -0.180726595199E+04  energy without entropy=  -0.180726595199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0843
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2490: real time      0.2505
  RMM-DIIS:  cpu time      1.2475: real time      1.2564
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7049: real time      1.7167

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4704585E-03  (-0.4781818E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0075918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5615
  0.5615  0.5615

  free energy =  -0.180726642245E+04  energy without entropy=  -0.180726642245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2404: real time      0.2419
  RMM-DIIS:  cpu time      0.8660: real time      0.8720
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2362: real time      1.2446

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4085807E-04  (-0.5239316E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0075918 magnetization 

  free energy =  -0.180726646331E+04  energy without entropy=  -0.180726646331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5856: real time      0.5948
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1807.26646331 eV

  energy  without entropy=    -1807.26646331  energy(sigma->0) =    -1807.26646331
 
 d Force = 0.1426063E+00[ 0.610E-01, 0.224E+00]  d Energy = 0.1428470E+00-0.241E-03
 d Force =-0.7305910E+00[-0.105E+01,-0.415E+00]  d Ewald  =-0.7309319E+00 0.341E-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     4.102693    1.256445
  FORCE total and by dimension   21.762264    3.675171
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.266463  see above
  kinetic energy EKIN   =        17.033695
  kin. lattice  EKIN_LAT=         0.000000  (temperature  440.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.232769 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
    WAVPRE:  cpu time      0.1886: real time      0.2273
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135934.02 KBytes
  max/ min on nodes  :       7029.20       4313.06

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      9.1072: real time      9.2199


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      4.2592: real time      4.2821
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.3832: real time      4.4070

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1185278E+00  (-0.2924150E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0003214 magnetization 

  free energy =  -0.180738495022E+04  energy without entropy=  -0.180738495022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0154: real time      1.0264
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4294: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2357881E-02  (-0.2436981E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0046016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4927
  0.4927

  free energy =  -0.180738730810E+04  energy without entropy=  -0.180738730810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0974: real time      0.1053
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2319
  RMM-DIIS:  cpu time      1.1886: real time      1.1979
    ORTHCH:  cpu time      0.0573: real time      0.0576
       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      1.6394: real time      1.6604

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4722348E-03  (-0.4845647E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0073558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6357
  0.6357  0.6357

  free energy =  -0.180738778034E+04  energy without entropy=  -0.180738778034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2667: real time      0.2692
  RMM-DIIS:  cpu time      0.9832: real time      0.9902
    ORTHCH:  cpu time      0.0618: real time      0.0622
       DOS:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3871: real time      1.3975

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.3252346E-04  (-0.6067172E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0073558 magnetization 

  free energy =  -0.180738781286E+04  energy without entropy=  -0.180738781286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0607: real time      0.0610
    FORLOC:  cpu time      0.0434: real time      0.0436
    FORNL :  cpu time      0.6418: real time      0.6457
    FORCOR:  cpu time      0.1087: real time      0.1091
    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  =     -1807.38781286 eV

  energy  without entropy=    -1807.38781286  energy(sigma->0) =    -1807.38781286
 
 d Force = 0.1212034E+00[ 0.374E-01, 0.205E+00]  d Energy = 0.1213496E+00-0.146E-03
 d Force =-0.9544908E+00[-0.128E+01,-0.631E+00]  d Ewald  =-0.9548891E+00 0.398E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: 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     3.910870    1.233612
  FORCE total and by dimension   21.366779    3.754302
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.387813  see above
  kinetic energy EKIN   =        17.154123
  kin. lattice  EKIN_LAT=         0.000000  (temperature  443.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.233690 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.2018: real time      0.2101
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135939.73 KBytes
  max/ min on nodes  :       7029.40       4313.86

    ORTHCH:  cpu time      0.2396: real time      0.2410
     LOOP+:  cpu time     10.2994: real time     10.3921


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8760: real time      2.8965
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0015: real time      3.0229

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8755741E-01  (-0.2444999E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0050331 magnetization 

  free energy =  -0.180747533774E+04  energy without entropy=  -0.180747533774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2342: real time      0.2356
  RMM-DIIS:  cpu time      1.0842: real time      1.0916
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0008: 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      1.4994: real time      1.5093

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2281058E-02  (-0.2364364E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0040715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5191
  0.5191

  free energy =  -0.180747761880E+04  energy without entropy=  -0.180747761880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      1.2065: real time      1.2165
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6214: real time      1.6342

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.4484935E-03  (-0.4565484E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0032346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  0.7908  0.7908

  free energy =  -0.180747806729E+04  energy without entropy=  -0.180747806729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      0.8944: real time      0.9007
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2548: real time      1.2635

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.3322762E-04  (-0.6129118E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0032346 magnetization 

  free energy =  -0.180747810052E+04  energy without entropy=  -0.180747810052E+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      0.5818: real time      0.5853
    FORCOR:  cpu time      0.1023: real time      0.1028
    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  =     -1807.47810052 eV

  energy  without entropy=    -1807.47810052  energy(sigma->0) =    -1807.47810052
 
 d Force = 0.9006820E-01[ 0.493E-02, 0.175E+00]  d Energy = 0.9028766E-01-0.219E-03
 d Force =-0.1208290E+01[-0.154E+01,-0.881E+00]  d Ewald  =-0.1208712E+01 0.422E-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     4.046278    1.216429
  FORCE total and by dimension   21.069162    3.806173
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.478101  see above
  kinetic energy EKIN   =        17.243674
  kin. lattice  EKIN_LAT=         0.000000  (temperature  446.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.234426 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1934: real time      0.2004
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135936.03 KBytes
  max/ min on nodes  :       7030.60       4311.92

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.7242: real time      8.7943


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.9131: real time      2.9338
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0378: real time      3.0593

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.5051243E-01  (-0.1834343E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9976322 magnetization 

  free energy =  -0.180752857973E+04  energy without entropy=  -0.180752857973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0823
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2309
  RMM-DIIS:  cpu time      1.0241: real time      1.0313
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4562: real time      1.4664

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2327812E-02  (-0.2467037E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0015485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  0.6579

  free energy =  -0.180753090754E+04  energy without entropy=  -0.180753090754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.2028: real time      1.2116
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6143: real time      1.6258

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5389179E-03  (-0.5481853E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0038184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  0.8090  0.8090

  free energy =  -0.180753144646E+04  energy without entropy=  -0.180753144646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8913: real time      0.8976
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2499: real time      1.2585

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.3234027E-04  (-0.6141862E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0038184 magnetization 

  free energy =  -0.180753147880E+04  energy without entropy=  -0.180753147880E+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      0.6402: real time      0.6437
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1807.53147880 eV

  energy  without entropy=    -1807.53147880  energy(sigma->0) =    -1807.53147880
 
 d Force = 0.5333045E-01[-0.320E-01, 0.139E+00]  d Energy = 0.5337827E-01-0.478E-04
 d Force =-0.1475035E+01[-0.180E+01,-0.115E+01]  d Ewald  =-0.1475457E+01 0.421E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: 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     4.181019    1.204960
  FORCE total and by dimension   20.870519    3.832492
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.531479  see above
  kinetic energy EKIN   =        17.296745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  447.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.234733 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1870: real time      0.2320
    FEWALD:  cpu time      0.0221: real time      0.0222

 real space projection operators:
  total allocation   :     135934.25 KBytes
  max/ min on nodes  :       7031.84       4310.66

    ORTHCH:  cpu time      0.2563: real time      0.2576
     LOOP+:  cpu time      8.8205: real time      8.9274


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9265: real time      2.9504
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0526: real time      3.0773

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1234079E-01  (-0.2838749E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0016314 magnetization 

  free energy =  -0.180754378725E+04  energy without entropy=  -0.180754378725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0867
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.0223: real time      1.0298
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.4599: real time      1.4702

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2429557E-02  (-0.2503483E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0009038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6992
  0.6992

  free energy =  -0.180754621681E+04  energy without entropy=  -0.180754621681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.1940: real time      1.2035
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6046: real time      1.6168

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4888086E-03  (-0.4927440E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0004683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7180
  0.7180  0.7180

  free energy =  -0.180754670561E+04  energy without entropy=  -0.180754670561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      0.8834: real time      0.8905
    ORTHCH:  cpu time      0.0600: real time      0.0603
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2452: real time      1.2546

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.4633711E-04  (-0.5859440E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0004683 magnetization 

  free energy =  -0.180754675195E+04  energy without entropy=  -0.180754675195E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0593: real time      0.0598
    FORLOC:  cpu time      0.0443: real time      0.0447
    FORNL :  cpu time      0.7125: real time      0.7172
    FORCOR:  cpu time      0.1119: real time      0.1125
    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  =     -1807.54675195 eV

  energy  without entropy=    -1807.54675195  energy(sigma->0) =    -1807.54675195
 
 d Force = 0.1517928E-01[-0.693E-01, 0.997E-01]  d Energy = 0.1527316E-01-0.939E-04
 d Force =-0.1737581E+01[-0.206E+01,-0.141E+01]  d Ewald  =-0.1737980E+01 0.399E-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     4.284736    1.198607
  FORCE total and by dimension   20.760481    3.815385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.546752  see above
  kinetic energy EKIN   =        17.311890
  kin. lattice  EKIN_LAT=         0.000000  (temperature  447.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.234862 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2127: real time      0.2195
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135934.70 KBytes
  max/ min on nodes  :       7034.01       4311.78

    ORTHCH:  cpu time      0.2511: real time      0.2527
     LOOP+:  cpu time      8.9281: real time      9.0227


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.9421: real time      2.9637
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0536: real time      0.0540
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0725: real time      3.0951

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2347591E-01  (-0.2449161E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9972093 magnetization 

  free energy =  -0.180752322970E+04  energy without entropy=  -0.180752322970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2412: real time      0.2427
  RMM-DIIS:  cpu time      1.0414: real time      1.0487
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4657: real time      1.4764

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2321715E-02  (-0.2382952E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0001164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6381
  0.6381

  free energy =  -0.180752555142E+04  energy without entropy=  -0.180752555142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2361: real time      0.2376
  RMM-DIIS:  cpu time      1.2545: real time      1.2661
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.6724: real time      1.6867

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5061719E-03  (-0.5130665E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0018350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5622
  0.5622  0.5622

  free energy =  -0.180752605759E+04  energy without entropy=  -0.180752605759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2361: real time      0.2378
  RMM-DIIS:  cpu time      0.8973: real time      0.9038
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2628: real time      1.2717

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.4196870E-04  (-0.5174995E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0018350 magnetization 

  free energy =  -0.180752609956E+04  energy without entropy=  -0.180752609956E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.5870: real time      0.5907
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0627: real time      0.0629
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.52609956 eV

  energy  without entropy=    -1807.52609956  energy(sigma->0) =    -1807.52609956
 
 d Force =-0.2090570E-01[-0.104E+00, 0.621E-01]  d Energy =-0.2065239E-01-0.253E-03
 d Force =-0.1979996E+01[-0.230E+01,-0.166E+01]  d Ewald  =-0.1980346E+01 0.350E-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     4.355755    1.196457
  FORCE total and by dimension   20.723241    3.760208
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.526100  see above
  kinetic energy EKIN   =        17.291127
  kin. lattice  EKIN_LAT=         0.000000  (temperature  447.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.234972 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2073: real time      0.2141
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.31 KBytes
  max/ min on nodes  :       7033.38       4311.86

    ORTHCH:  cpu time      0.2792: real time      0.2808
     LOOP+:  cpu time      8.9079: real time      8.9825


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7633: real time      2.7841
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8875: real time      2.9091

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5507719E-01  (-0.3251448E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0034117 magnetization 

  free energy =  -0.180747098040E+04  energy without entropy=  -0.180747098040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0616
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0232: real time      1.0309
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4476

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2462322E-02  (-0.2520428E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0010166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4863
  0.4863

  free energy =  -0.180747344272E+04  energy without entropy=  -0.180747344272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2322: real time      0.2339
  RMM-DIIS:  cpu time      1.2554: real time      1.2642
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6664: real time      1.6780

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4917283E-03  (-0.4973810E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9993775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5455
  0.5455  0.5455

  free energy =  -0.180747393445E+04  energy without entropy=  -0.180747393445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      0.8917: real time      0.8993
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2523: real time      1.2621

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.4568511E-04  (-0.6020335E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9993775 magnetization 

  free energy =  -0.180747398014E+04  energy without entropy=  -0.180747398014E+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      0.5813: real time      0.5850
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1807.47398014 eV

  energy  without entropy=    -1807.47398014  energy(sigma->0) =    -1807.47398014
 
 d Force =-0.5246111E-01[-0.134E+00, 0.286E-01]  d Energy =-0.5211942E-01-0.342E-03
 d Force =-0.2189251E+01[-0.250E+01,-0.188E+01]  d Ewald  =-0.2189528E+01 0.277E-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     4.378317    1.197349
  FORCE total and by dimension   20.738686    3.658246
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.473980  see above
  kinetic energy EKIN   =        17.238937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  446.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.235043 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1934: real time      0.2006
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135929.62 KBytes
  max/ min on nodes  :       7035.85       4313.78

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.5861: real time      8.6583


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time      2.7718: real time      2.7914
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8978: real time      2.9182

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8065777E-01  (-0.2917667E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9958505 magnetization 

  free energy =  -0.180739327669E+04  energy without entropy=  -0.180739327669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0861
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0208: real time      1.0278
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4606: real time      1.4703

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2522019E-02  (-0.2604302E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9994789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4483
  0.4483

  free energy =  -0.180739579871E+04  energy without entropy=  -0.180739579871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.2850: real time      1.2974
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0008
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6978: real time      1.7126

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5943989E-03  (-0.5990385E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0017847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  0.6797  0.6797

  free energy =  -0.180739639310E+04  energy without entropy=  -0.180739639310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2376: real time      0.2392
  RMM-DIIS:  cpu time      0.9036: real time      0.9098
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2685: real time      1.2772

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.3865492E-04  (-0.6455978E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0017847 magnetization 

  free energy =  -0.180739643176E+04  energy without entropy=  -0.180739643176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5862: real time      0.5895
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1807.39643176 eV

  energy  without entropy=    -1807.39643176  energy(sigma->0) =    -1807.39643176
 
 d Force =-0.7787411E-01[-0.157E+00, 0.113E-02]  d Energy =-0.7754838E-01-0.326E-03
 d Force =-0.2355406E+01[-0.266E+01,-0.205E+01]  d Ewald  =-0.2355617E+01 0.211E-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     4.348459    1.200033
  FORCE total and by dimension   20.785188    3.515025
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.396432  see above
  kinetic energy EKIN   =        17.161409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  444.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.235023 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1942: real time      0.2008
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135931.97 KBytes
  max/ min on nodes  :       7036.62       4313.54

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6738: real time      8.7657


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9461: real time      2.9685
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0693: real time      3.0926

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.9935305E-01  (-0.4248596E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0035189 magnetization 

  free energy =  -0.180729704005E+04  energy without entropy=  -0.180729704005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0654
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0209: real time      1.0280
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2783586E-02  (-0.2916967E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0012183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5650
  0.5650

  free energy =  -0.180729982364E+04  energy without entropy=  -0.180729982364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2308
  RMM-DIIS:  cpu time      1.1989: real time      1.2075
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6086: real time      1.6198

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.6028927E-03  (-0.6067322E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9997242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  0.7842  0.7842

  free energy =  -0.180730042653E+04  energy without entropy=  -0.180730042653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2285: real time      0.2303
  RMM-DIIS:  cpu time      0.9113: real time      0.9178
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2689: real time      1.2781

 eigenvalue-minimisations  :  1326
 total energy-change (2. order) :-0.3634623E-04  (-0.7303708E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9997242 magnetization 

  free energy =  -0.180730046288E+04  energy without entropy=  -0.180730046288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5808: real time      0.5840
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1807.30046288 eV

  energy  without entropy=    -1807.30046288  energy(sigma->0) =    -1807.30046288
 
 d Force =-0.9631662E-01[-0.173E+00,-0.194E-01]  d Energy =-0.9596888E-01-0.348E-03
 d Force =-0.2472444E+01[-0.277E+01,-0.218E+01]  d Ewald  =-0.2472577E+01 0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     4.258969    1.203599
  FORCE total and by dimension   20.846955    3.327280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.300463  see above
  kinetic energy EKIN   =        17.065476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.234987 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   444.227
 mean temperature <T/S>/<1/S>  :   444.227

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.2407: real time      0.2818
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135933.62 KBytes
  max/ min on nodes  :       7037.95       4311.91

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.7712: real time      8.8984


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0580
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8645: real time      2.8850
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9867: real time      3.0080

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1108289E+00  (-0.4143865E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -31.9998207 magnetization 

  free energy =  -0.180718959767E+04  energy without entropy=  -0.180718959767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0710: real time      0.0715
    SETDIJ:  cpu time      0.0311: real time      0.0312
    EDDIAG:  cpu time      0.2427: real time      0.2445
  RMM-DIIS:  cpu time      1.0251: real time      1.0323
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4798: real time      1.4902

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2687625E-02  (-0.2757860E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0016632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6706
  0.6706

  free energy =  -0.180719228530E+04  energy without entropy=  -0.180719228530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2317
  RMM-DIIS:  cpu time      1.2012: real time      1.2099
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6108: real time      1.6224

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.5767549E-03  (-0.5753136E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0027444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7452
  0.7452  0.7452

  free energy =  -0.180719286205E+04  energy without entropy=  -0.180719286205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2307: real time      0.2324
  RMM-DIIS:  cpu time      0.9354: real time      0.9430
    ORTHCH:  cpu time      0.0635: real time      0.0639
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2997: real time      1.3099

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) :-0.5291773E-04  (-0.6788805E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0027444 magnetization 

  free energy =  -0.180719291497E+04  energy without entropy=  -0.180719291497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0644: real time      0.0648
    FORLOC:  cpu time      0.0473: real time      0.0474
    FORNL :  cpu time      0.6845: real time      0.6887
    FORCOR:  cpu time      0.1150: real time      0.1155
    FORHAR:  cpu time      0.0587: 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  =     -1807.19291497 eV

  energy  without entropy=    -1807.19291497  energy(sigma->0) =    -1807.19291497
 
 d Force =-0.1078403E+00[-0.183E+00,-0.327E-01]  d Energy =-0.1075479E+00-0.292E-03
 d Force =-0.2537494E+01[-0.282E+01,-0.225E+01]  d Ewald  =-0.2537561E+01 0.662E-04


--------------------------------------------------------------------------------------------------------


    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     4.600504    1.207365
  FORCE total and by dimension   20.912177    3.521478
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.192915  see above
  kinetic energy EKIN   =        16.958025
  kin. lattice  EKIN_LAT=         0.000000  (temperature  438.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.234890 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.2129: real time      0.2206
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135928.60 KBytes
  max/ min on nodes  :       7038.12       4309.53

    ORTHCH:  cpu time      0.2765: real time      0.2779
     LOOP+:  cpu time      8.9523: real time      9.0247


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time      2.9060: real time      2.9281
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0680: real time      3.0911

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1158261E+00  (-0.3478200E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0054070 magnetization 

  free energy =  -0.180707703593E+04  energy without entropy=  -0.180707703593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0817
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2365: real time      0.2381
  RMM-DIIS:  cpu time      1.0351: real time      1.0421
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4750: real time      1.4847

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2636666E-02  (-0.2739879E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0031402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  0.7760

  free energy =  -0.180707967259E+04  energy without entropy=  -0.180707967259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2368: real time      0.2389
  RMM-DIIS:  cpu time      1.2288: real time      1.2400
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6476: real time      1.6620

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.6562843E-03  (-0.6495535E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0017634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6824
  0.6824  0.6824

  free energy =  -0.180708032888E+04  energy without entropy=  -0.180708032888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2942: real time      0.2959
  RMM-DIIS:  cpu time      0.8964: real time      0.9027
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3183: real time      1.3270

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) :-0.5536256E-04  (-0.6771098E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0017634 magnetization 

  free energy =  -0.180708038424E+04  energy without entropy=  -0.180708038424E+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      0.5839: real time      0.5873
    FORCOR:  cpu time      0.1018: real time      0.1021
    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  =     -1807.08038424 eV

  energy  without entropy=    -1807.08038424  energy(sigma->0) =    -1807.08038424
 
 d Force =-0.1128806E+00[-0.186E+00,-0.394E-01]  d Energy =-0.1125307E+00-0.350E-03
 d Force =-0.2551064E+01[-0.283E+01,-0.227E+01]  d Ewald  =-0.2551068E+01 0.366E-05


--------------------------------------------------------------------------------------------------------


    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     4.998522    1.210714
  FORCE total and by dimension   20.970186    3.808931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.080384  see above
  kinetic energy EKIN   =        16.845510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  435.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.234875 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.2040: real time      0.2110
    FEWALD:  cpu time      0.0096: real time      0.0096

 real space projection operators:
  total allocation   :     135926.95 KBytes
  max/ min on nodes  :       7042.05       4308.74

    ORTHCH:  cpu time      0.2712: real time      0.2727
     LOOP+:  cpu time      8.9206: real time      8.9939


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7614: real time      2.7813
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8870: real time      2.9077

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1145055E+00  (-0.3293144E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0018941 magnetization 

  free energy =  -0.180696582338E+04  energy without entropy=  -0.180696582338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0855
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0225: real time      1.0295
    ORTHCH:  cpu time      0.0549: real time      0.0551
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4599: real time      1.4696

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2416289E-02  (-0.2479285E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0038935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452

  free energy =  -0.180696823967E+04  energy without entropy=  -0.180696823967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2162: real time      1.2400
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6291: real time      1.6555

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5673328E-03  (-0.5636065E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0050977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5920
  0.5920  0.5920

  free energy =  -0.180696880700E+04  energy without entropy=  -0.180696880700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8858: real time      0.8919
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2447: real time      1.2530

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.5002295E-04  (-0.5993975E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0050977 magnetization 

  free energy =  -0.180696885703E+04  energy without entropy=  -0.180696885703E+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      0.5869: real time      0.5900
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1806.96885703 eV

  energy  without entropy=    -1806.96885703  energy(sigma->0) =    -1806.96885703
 
 d Force =-0.1119997E+00[-0.184E+00,-0.398E-01]  d Energy =-0.1115272E+00-0.472E-03
 d Force =-0.2515992E+01[-0.279E+01,-0.224E+01]  d Ewald  =-0.2515948E+01-0.432E-04


--------------------------------------------------------------------------------------------------------


    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     5.314145    1.212826
  FORCE total and by dimension   21.006766    4.019786
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.968857  see above
  kinetic energy EKIN   =        16.733824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  432.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.235033 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1874: real time      0.2303
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135931.30 KBytes
  max/ min on nodes  :       7043.20       4309.16

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5638: real time      8.6817


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7828: real time      2.8025
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9055: real time      2.9260

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1083954E+00  (-0.3033242E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0086842 magnetization 

  free energy =  -0.180686041164E+04  energy without entropy=  -0.180686041164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0617
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.0705: real time      1.0785
    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      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4856: real time      1.4971

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2176420E-02  (-0.2241501E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0059393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4806
  0.4806

  free energy =  -0.180686258806E+04  energy without entropy=  -0.180686258806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2340: real time      0.2354
  RMM-DIIS:  cpu time      1.2387: real time      1.2477
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6527: real time      1.6642

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.5122065E-03  (-0.5152803E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0040789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  0.6581  0.6581

  free energy =  -0.180686310026E+04  energy without entropy=  -0.180686310026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2503: real time      0.2518
  RMM-DIIS:  cpu time      0.8849: real time      0.8915
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2632: real time      1.2722

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3165657E-04  (-0.5584951E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0040789 magnetization 

  free energy =  -0.180686313192E+04  energy without entropy=  -0.180686313192E+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      0.5801: real time      0.5835
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1806.86313192 eV

  energy  without entropy=    -1806.86313192  energy(sigma->0) =    -1806.86313192
 
 d Force =-0.1061134E+00[-0.177E+00,-0.351E-01]  d Energy =-0.1057251E+00-0.388E-03
 d Force =-0.2437511E+01[-0.271E+01,-0.217E+01]  d Ewald  =-0.2437431E+01-0.797E-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     5.539727    1.213487
  FORCE total and by dimension   21.018218    4.148070
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.863132  see above
  kinetic energy EKIN   =        16.627956
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.235176 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.1938: real time      0.2004
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.66 KBytes
  max/ min on nodes  :       7045.82       4309.20

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6495: real time      8.7367


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7026: real time      2.7241
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8255: real time      2.8479

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.9851006E-01  (-0.2868725E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0038510 magnetization 

  free energy =  -0.180676459020E+04  energy without entropy=  -0.180676459020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      1.0742: real time      1.0815
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4871: real time      1.4979

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2086902E-02  (-0.2194943E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0065374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5485
  0.5485

  free energy =  -0.180676667710E+04  energy without entropy=  -0.180676667710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2316
  RMM-DIIS:  cpu time      1.1979: real time      1.2068
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6087: real time      1.6209

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4945025E-03  (-0.4966900E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0082383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8355
  0.8355  0.8355

  free energy =  -0.180676717161E+04  energy without entropy=  -0.180676717161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2322
  RMM-DIIS:  cpu time      0.9406: real time      0.9479
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3023: real time      1.3122

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.2782931E-04  (-0.5967072E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0082383 magnetization 

  free energy =  -0.180676719943E+04  energy without entropy=  -0.180676719943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0581: real time      0.0584
    FORLOC:  cpu time      0.0425: real time      0.0426
    FORNL :  cpu time      0.6313: real time      0.6350
    FORCOR:  cpu time      0.1055: real time      0.1059
    FORHAR:  cpu time      0.0536: 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  =     -1806.76719943 eV

  energy  without entropy=    -1806.76719943  energy(sigma->0) =    -1806.76719943
 
 d Force =-0.9636690E-01[-0.167E+00,-0.261E-01]  d Energy =-0.9593248E-01-0.434E-03
 d Force =-0.2322220E+01[-0.259E+01,-0.205E+01]  d Ewald  =-0.2322108E+01-0.112E-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     5.659601    1.212506
  FORCE total and by dimension   21.001218    4.181354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.767199  see above
  kinetic energy EKIN   =        16.531755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.235444 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1941: real time      0.2456
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135937.70 KBytes
  max/ min on nodes  :       7047.02       4307.05

    ORTHCH:  cpu time      0.2354: real time      0.2368
     LOOP+:  cpu time      8.6520: real time      8.7697


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0129: real time      0.0131
     EDDAV:  cpu time      2.9051: real time      2.9272
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0298: real time      3.0527

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8682257E-01  (-0.3188169E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0109058 magnetization 

  free energy =  -0.180668034904E+04  energy without entropy=  -0.180668034904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0838
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      1.0906: real time      1.1006
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5265: real time      1.5395

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2194017E-02  (-0.2312398E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0086241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472

  free energy =  -0.180668254305E+04  energy without entropy=  -0.180668254305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2321: real time      0.2339
  RMM-DIIS:  cpu time      1.2086: real time      1.2173
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6220: real time      1.6335

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5125952E-03  (-0.5187023E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0073542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  0.7956  0.7956

  free energy =  -0.180668305565E+04  energy without entropy=  -0.180668305565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      0.9003: real time      0.9068
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2616: real time      1.2705

 eigenvalue-minimisations  :  1289
 total energy-change (2. order) :-0.2818743E-04  (-0.6026178E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0073542 magnetization 

  free energy =  -0.180668308384E+04  energy without entropy=  -0.180668308384E+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      0.5852: real time      0.5886
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1806.68308384 eV

  energy  without entropy=    -1806.68308384  energy(sigma->0) =    -1806.68308384
 
 d Force =-0.8444850E-01[-0.155E+00,-0.143E-01]  d Energy =-0.8411560E-01-0.333E-03
 d Force =-0.2177789E+01[-0.245E+01,-0.191E+01]  d Ewald  =-0.2177670E+01-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     5.683254    1.210036
  FORCE total and by dimension   20.958431    4.126864
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.683084  see above
  kinetic energy EKIN   =        16.447400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.235684 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1956: real time      0.2027
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135949.89 KBytes
  max/ min on nodes  :       7049.25       4307.91

    ORTHCH:  cpu time      0.2242: real time      0.2259
     LOOP+:  cpu time      8.7898: real time      8.8822


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8334: real time      2.8537
       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      2.9573: real time      2.9785

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7377376E-01  (-0.3361195E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0080735 magnetization 

  free energy =  -0.180660928188E+04  energy without entropy=  -0.180660928188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0637
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2348: real time      0.2365
  RMM-DIIS:  cpu time      1.0177: real time      1.0282
    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      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4337: real time      1.4508

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2102441E-02  (-0.2157413E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0101617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7012
  0.7012

  free energy =  -0.180661138432E+04  energy without entropy=  -0.180661138432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.2006: real time      1.2089
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.6128: real time      1.6238

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4890282E-03  (-0.4884504E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0114748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529  0.6529

  free energy =  -0.180661187335E+04  energy without entropy=  -0.180661187335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      0.9410: real time      0.9477
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3017: real time      1.3105

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.4402551E-04  (-0.5425901E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0114748 magnetization 

  free energy =  -0.180661191738E+04  energy without entropy=  -0.180661191738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5870: real time      0.5903
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1806.61191738 eV

  energy  without entropy=    -1806.61191738  energy(sigma->0) =    -1806.61191738
 
 d Force =-0.7153660E-01[-0.142E+00,-0.153E-02]  d Energy =-0.7116646E-01-0.370E-03
 d Force =-0.2011295E+01[-0.228E+01,-0.174E+01]  d Ewald  =-0.2011168E+01-0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: 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     5.602181    1.206247
  FORCE total and by dimension   20.892802    4.260847
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.611917  see above
  kinetic energy EKIN   =        16.375891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.236026 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1932: real time      0.2332
    FEWALD:  cpu time      0.0172: real time      0.0173

 real space projection operators:
  total allocation   :     135943.35 KBytes
  max/ min on nodes  :       7048.55       4307.69

    ORTHCH:  cpu time      0.2400: real time      0.2413
     LOOP+:  cpu time      8.6812: real time      8.7898


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0773
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9306: real time      2.9519
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0714: real time      3.0935

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.6087871E-01  (-0.3214896E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0148173 magnetization 

  free energy =  -0.180655099465E+04  energy without entropy=  -0.180655099465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2547: real time      0.2569
  RMM-DIIS:  cpu time      1.0907: real time      1.0981
    ORTHCH:  cpu time      0.0593: real time      0.0598
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0564: real time      0.0566
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5389: real time      1.5499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2166911E-02  (-0.2238501E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0122687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6539
  0.6539

  free energy =  -0.180655316156E+04  energy without entropy=  -0.180655316156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2407: real time      0.2422
  RMM-DIIS:  cpu time      1.2503: real time      1.2611
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0536: real time      0.0540
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6768: real time      1.6904

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5675417E-03  (-0.5714568E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0106279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5583
  0.5583  0.5583

  free energy =  -0.180655372910E+04  energy without entropy=  -0.180655372910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2348: real time      0.2362
  RMM-DIIS:  cpu time      0.9128: real time      0.9193
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2766: real time      1.2854

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.4335192E-04  (-0.5545706E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0106279 magnetization 

  free energy =  -0.180655377245E+04  energy without entropy=  -0.180655377245E+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      0.5858: real time      0.5896
    FORCOR:  cpu time      0.1027: real time      0.1030
    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  =     -1806.55377245 eV

  energy  without entropy=    -1806.55377245  energy(sigma->0) =    -1806.55377245
 
 d Force =-0.5855379E-01[-0.129E+00, 0.118E-01]  d Energy =-0.5814493E-01-0.409E-03
 d Force =-0.1829817E+01[-0.210E+01,-0.156E+01]  d Ewald  =-0.1829708E+01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0847: 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     5.431895    1.201738
  FORCE total and by dimension   20.814717    4.376684
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.553772  see above
  kinetic energy EKIN   =        16.317322
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.236451 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1995: real time      0.2058
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135952.72 KBytes
  max/ min on nodes  :       7049.32       4308.08

    ORTHCH:  cpu time      0.2272: real time      0.2285
     LOOP+:  cpu time      8.9335: real time      9.0065


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7292: real time      2.7494
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8521: real time      2.8731

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4853481E-01  (-0.4325383E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0088638 magnetization 

  free energy =  -0.180650519429E+04  energy without entropy=  -0.180650519429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1231: real time      0.1238
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.0512: real time      1.0587
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5239: real time      1.5340

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2244055E-02  (-0.2312319E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0124983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5369
  0.5369

  free energy =  -0.180650743834E+04  energy without entropy=  -0.180650743834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2913: real time      0.2929
  RMM-DIIS:  cpu time      1.1940: real time      1.2151
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.6678: real time      1.6915

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5376153E-03  (-0.5395153E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0148706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507  0.6507

  free energy =  -0.180650797596E+04  energy without entropy=  -0.180650797596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      0.9004: real time      0.9467
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2621: real time      1.3107

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) :-0.3923004E-04  (-0.5839175E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0148706 magnetization 

  free energy =  -0.180650801519E+04  energy without entropy=  -0.180650801519E+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      0.5874: real time      0.5909
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1806.50801519 eV

  energy  without entropy=    -1806.50801519  energy(sigma->0) =    -1806.50801519
 
 d Force =-0.4619139E-01[-0.117E+00, 0.243E-01]  d Energy =-0.4575726E-01-0.434E-03
 d Force =-0.1638919E+01[-0.192E+01,-0.136E+01]  d Ewald  =-0.1638843E+01-0.760E-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     5.196089    1.197028
  FORCE total and by dimension   20.733127    4.444370
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.508015  see above
  kinetic energy EKIN   =        16.271084
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.236931 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1951: real time      0.2024
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135948.01 KBytes
  max/ min on nodes  :       7048.02       4307.16

    ORTHCH:  cpu time      0.2227: real time      0.2243
     LOOP+:  cpu time      8.6568: real time      8.7780


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7114: real time      2.7317
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8348: real time      2.8559

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3667229E-01  (-0.3235015E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0187315 magnetization 

  free energy =  -0.180647130367E+04  energy without entropy=  -0.180647130367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0821
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0653: real time      1.0729
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0684: real time      0.0695
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5185: real time      1.5296

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2062154E-02  (-0.2182074E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0157943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6147
  0.6147

  free energy =  -0.180647336583E+04  energy without entropy=  -0.180647336583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.1996: real time      1.2079
    ORTHCH:  cpu time      0.0567: real time      0.0569
       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      1.6109: real time      1.6220

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5040569E-03  (-0.5040198E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0139281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8270
  0.8270  0.8270

  free energy =  -0.180647386988E+04  energy without entropy=  -0.180647386988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.3075: real time      0.8531
  RMM-DIIS:  cpu time      0.9092: real time      0.9185
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3453: real time      1.9011

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.2830064E-04  (-0.5758733E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0139281 magnetization 

  free energy =  -0.180647389819E+04  energy without entropy=  -0.180647389819E+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      0.5798: real time      0.5880
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0516: 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  =     -1806.47389819 eV

  energy  without entropy=    -1806.47389819  energy(sigma->0) =    -1806.47389819
 
 d Force =-0.3447376E-01[-0.105E+00, 0.361E-01]  d Energy =-0.3411700E-01-0.357E-03
 d Force =-0.1443586E+01[-0.173E+01,-0.116E+01]  d Ewald  =-0.1443546E+01-0.395E-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     5.164164    1.192704
  FORCE total and by dimension   20.658242    4.465827
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.473898  see above
  kinetic energy EKIN   =        16.236551
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.237347 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   427.813
 mean temperature <T/S>/<1/S>  :   427.813

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1958: real time      0.2328
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135952.21 KBytes
  max/ min on nodes  :       7048.22       4308.81

    ORTHCH:  cpu time      0.2221: real time      0.2233
     LOOP+:  cpu time      8.6545: real time      9.3058


--------------------------------------- Iteration    501(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.9110: real time      2.9314
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.0365: real time      3.0577

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2584116E-01  (-0.2353508E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0136901 magnetization 

  free energy =  -0.180644802873E+04  energy without entropy=  -0.180644802873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0617
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2304: real time      0.2322
  RMM-DIIS:  cpu time      1.0968: real time      1.1065
    ORTHCH:  cpu time      0.0619: real time      0.0627
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0646: real time      0.0649
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5286: real time      1.5432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939778E-02  (-0.2031439E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0167253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253

  free energy =  -0.180644996850E+04  energy without entropy=  -0.180644996850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0644
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.2681: real time      0.2705
  RMM-DIIS:  cpu time      1.3609: real time      1.3734
    ORTHCH:  cpu time      0.0644: real time      0.0647
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0628: real time      0.0632
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8364: real time      1.8528

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4797668E-03  (-0.4835600E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0185476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7431
  0.7431  0.7431

  free energy =  -0.180645044827E+04  energy without entropy=  -0.180645044827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0648
    SETDIJ:  cpu time      0.0143: real time      0.0143
    EDDIAG:  cpu time      0.2683: real time      0.2706
  RMM-DIIS:  cpu time      0.9764: real time      0.9838
    ORTHCH:  cpu time      0.0608: real time      0.0611
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3844: real time      1.3954

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.2847280E-04  (-0.5274746E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0185476 magnetization 

  free energy =  -0.180645047674E+04  energy without entropy=  -0.180645047674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0604: real time      0.0608
    FORLOC:  cpu time      0.0440: real time      0.0441
    FORNL :  cpu time      0.6519: real time      0.6558
    FORCOR:  cpu time      0.1087: real time      0.1092
    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  =     -1806.45047674 eV

  energy  without entropy=    -1806.45047674  energy(sigma->0) =    -1806.45047674
 
 d Force =-0.2368407E-01[-0.946E-01, 0.473E-01]  d Energy =-0.2342144E-01-0.263E-03
 d Force =-0.1247741E+01[-0.154E+01,-0.959E+00]  d Ewald  =-0.1247734E+01-0.693E-05


--------------------------------------------------------------------------------------------------------


    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     5.103150    1.188939
  FORCE total and by dimension   20.593026    4.440418
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.450477  see above
  kinetic energy EKIN   =        16.212801
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.237676 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2029: real time      0.2098
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135953.05 KBytes
  max/ min on nodes  :       7049.02       4308.77

    ORTHCH:  cpu time      0.2392: real time      0.2405
     LOOP+:  cpu time      9.2619: real time      9.3429


--------------------------------------- Iteration    502(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.9796: real time      3.0031
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1185: real time      3.1430

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1597451E-01  (-0.2412113E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0207820 magnetization 

  free energy =  -0.180643447376E+04  energy without entropy=  -0.180643447376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0635
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2697: real time      0.2718
  RMM-DIIS:  cpu time      1.1666: real time      1.1773
    ORTHCH:  cpu time      0.0641: real time      0.0645
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0649: real time      0.0656
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6440: real time      1.6590

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939788E-02  (-0.1983443E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0186859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  0.6245

  free energy =  -0.180643641355E+04  energy without entropy=  -0.180643641355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0635
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.2764: real time      0.2788
  RMM-DIIS:  cpu time      1.4336: real time      1.4467
    ORTHCH:  cpu time      0.0639: real time      0.0643
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0646: real time      0.0651
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9181: real time      1.9352

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4980045E-03  (-0.4995303E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0173600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399  0.6399

  free energy =  -0.180643691155E+04  energy without entropy=  -0.180643691155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0649
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2665: real time      0.2684
  RMM-DIIS:  cpu time      0.9416: real time      0.9489
    ORTHCH:  cpu time      0.0597: real time      0.0600
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3463: real time      1.3565

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.3655477E-04  (-0.4790208E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0173600 magnetization 

  free energy =  -0.180643694811E+04  energy without entropy=  -0.180643694811E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0599: real time      0.0603
    FORLOC:  cpu time      0.0438: real time      0.0439
    FORNL :  cpu time      0.6482: real time      0.6523
    FORCOR:  cpu time      0.1077: real time      0.1081
    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  =     -1806.43694811 eV

  energy  without entropy=    -1806.43694811  energy(sigma->0) =    -1806.43694811
 
 d Force =-0.1389631E-01[-0.850E-01, 0.572E-01]  d Energy =-0.1352864E-01-0.368E-03
 d Force =-0.1054808E+01[-0.135E+01,-0.759E+00]  d Ewald  =-0.1054830E+01 0.218E-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     4.963994    1.186145
  FORCE total and by dimension   20.544628    4.371043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.436948  see above
  kinetic energy EKIN   =        16.198840
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.238108 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2048: real time      0.2109
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135955.73 KBytes
  max/ min on nodes  :       7049.49       4306.42

    ORTHCH:  cpu time      0.2915: real time      0.2934
     LOOP+:  cpu time      9.5487: real time      9.6349


--------------------------------------- Iteration    503(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0814
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8483: real time      2.8690
       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      2.9950: real time      3.0167

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6654678E-02  (-0.3105213E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0156331 magnetization 

  free energy =  -0.180643025688E+04  energy without entropy=  -0.180643025688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0817
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0268: real time      1.0342
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4620: real time      1.4720

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1940880E-02  (-0.2017390E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0193067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6161
  0.6161

  free energy =  -0.180643219776E+04  energy without entropy=  -0.180643219776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2333: real time      0.2349
  RMM-DIIS:  cpu time      1.2442: real time      1.2582
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6590: real time      1.6759

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4404362E-03  (-0.4424555E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0216964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6315
  0.6315  0.6315

  free energy =  -0.180643263819E+04  energy without entropy=  -0.180643263819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2273: real time      0.2290
  RMM-DIIS:  cpu time      0.8625: real time      0.8772
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2177: real time      1.2350

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3261991E-04  (-0.4945066E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0216964 magnetization 

  free energy =  -0.180643267081E+04  energy without entropy=  -0.180643267081E+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      0.5889: real time      0.5922
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1806.43267081 eV

  energy  without entropy=    -1806.43267081  energy(sigma->0) =    -1806.43267081
 
 d Force =-0.4667496E-02[-0.757E-01, 0.663E-01]  d Energy =-0.4277297E-02-0.390E-03
 d Force =-0.8676796E+00[-0.117E+01,-0.565E+00]  d Ewald  =-0.8677174E+00 0.377E-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     4.754312    1.184400
  FORCE total and by dimension   20.514414    4.259466
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.432671  see above
  kinetic energy EKIN   =        16.194103
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.238568 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1929: real time      0.2005
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135959.15 KBytes
  max/ min on nodes  :       7049.41       4308.66

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.6846: real time      8.7680


--------------------------------------- Iteration    504(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8810: real time      2.9010
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0086: real time      3.0294

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1782094E-02  (-0.2810645E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0256440 magnetization 

  free energy =  -0.180643442028E+04  energy without entropy=  -0.180643442028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0239: real time      1.0315
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4360: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1982948E-02  (-0.2050828E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0226225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5570
  0.5570

  free energy =  -0.180643640323E+04  energy without entropy=  -0.180643640323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.2645: real time      1.2734
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6777: real time      1.6891

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4834613E-03  (-0.4832856E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0205504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6469
  0.6469  0.6469

  free energy =  -0.180643688669E+04  energy without entropy=  -0.180643688669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.9249: real time      0.9316
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2833: real time      1.2925

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3424708E-04  (-0.5048470E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0205504 magnetization 

  free energy =  -0.180643692094E+04  energy without entropy=  -0.180643692094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5867: real time      0.5904
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1806.43692094 eV

  energy  without entropy=    -1806.43692094  energy(sigma->0) =    -1806.43692094
 
 d Force = 0.4007661E-02[-0.671E-01, 0.751E-01]  d Energy = 0.4250130E-02-0.242E-03
 d Force =-0.6896982E+00[-0.100E+01,-0.379E+00]  d Ewald  =-0.6897463E+00 0.481E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: 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     4.487882    1.183345
  FORCE total and by dimension   20.496141    4.108710
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.436921  see above
  kinetic energy EKIN   =        16.198026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.238895 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1952: real time      0.2014
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135946.20 KBytes
  max/ min on nodes  :       7049.38       4309.32

    ORTHCH:  cpu time      0.2224: real time      0.2238
     LOOP+:  cpu time      8.7571: real time      8.8258


--------------------------------------- Iteration    505(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7479: real time      2.7678
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8733: real time      2.8940

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9096382E-02  (-0.3037425E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0176402 magnetization 

  free energy =  -0.180644598308E+04  energy without entropy=  -0.180644598308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.0712: real time      1.0783
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4860: real time      1.4957

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2384903E-02  (-0.2496393E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0221786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5698
  0.5698

  free energy =  -0.180644836798E+04  energy without entropy=  -0.180644836798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2322: real time      0.2341
  RMM-DIIS:  cpu time      1.2133: real time      1.2221
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6292: real time      1.6410

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.6655404E-03  (-0.6680662E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0250060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905  0.6905

  free energy =  -0.180644903352E+04  energy without entropy=  -0.180644903352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8989: real time      0.9056
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2563: real time      1.2654

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.3281479E-04  (-0.6386441E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0250060 magnetization 

  free energy =  -0.180644906633E+04  energy without entropy=  -0.180644906633E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5891: real time      0.5956
    FORCOR:  cpu time      0.1001: real time      0.1041
    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  =     -1806.44906633 eV

  energy  without entropy=    -1806.44906633  energy(sigma->0) =    -1806.44906633
 
 d Force = 0.1178759E-01[-0.594E-01, 0.830E-01]  d Energy = 0.1214539E-01-0.358E-03
 d Force =-0.5240102E+00[-0.843E+00,-0.205E+00]  d Ewald  =-0.5240517E+00 0.415E-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     4.182544    1.183097
  FORCE total and by dimension   20.491847    3.922628
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.449066  see above
  kinetic energy EKIN   =        16.209711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.239355 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1857: real time      0.2196
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135959.26 KBytes
  max/ min on nodes  :       7050.92       4311.23

    ORTHCH:  cpu time      0.2241: real time      0.2257
     LOOP+:  cpu time      8.5889: real time      8.6933


--------------------------------------- Iteration    506(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9365: real time      2.9564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0597: real time      3.0805

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1627553E-01  (-0.3449055E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0278043 magnetization 

  free energy =  -0.180646530905E+04  energy without entropy=  -0.180646530905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0906
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0651: real time      1.0727
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5055: real time      1.5158

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2130579E-02  (-0.2200213E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0252905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5611
  0.5611

  free energy =  -0.180646743962E+04  energy without entropy=  -0.180646743962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      1.2017: real time      1.2102
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6125: real time      1.6239

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.5104934E-03  (-0.5101977E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0233577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6979
  0.6979  0.6979

  free energy =  -0.180646795012E+04  energy without entropy=  -0.180646795012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.8872: real time      0.8936
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2441: real time      1.2531

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.3651329E-04  (-0.5624035E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0233577 magnetization 

  free energy =  -0.180646798663E+04  energy without entropy=  -0.180646798663E+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      0.5829: real time      0.5863
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1806.46798663 eV

  energy  without entropy=    -1806.46798663  energy(sigma->0) =    -1806.46798663
 
 d Force = 0.1864303E-01[-0.525E-01, 0.898E-01]  d Energy = 0.1892030E-01-0.277E-03
 d Force =-0.3740879E+00[-0.702E+00,-0.465E-01]  d Ewald  =-0.3741100E+00 0.220E-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     3.911788    1.183556
  FORCE total and by dimension   20.499797    3.705216
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.467987  see above
  kinetic energy EKIN   =        16.228235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.239752 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1952: real time      0.2014
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135972.94 KBytes
  max/ min on nodes  :       7052.98       4314.22

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.7673: real time      8.8354


--------------------------------------- Iteration    507(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.7445: real time      2.7643
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8705: real time      2.8912

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2176245E-01  (-0.3334394E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0212311 magnetization 

  free energy =  -0.180648971257E+04  energy without entropy=  -0.180648971257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0806
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0221: real time      1.0298
    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      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4541: real time      1.4644

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2192501E-02  (-0.2288775E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0249076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6216
  0.6216

  free energy =  -0.180649190507E+04  energy without entropy=  -0.180649190507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.1912: real time      1.2000
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6044: real time      1.6157

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4904381E-03  (-0.4882286E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0272081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125  0.7125

  free energy =  -0.180649239551E+04  energy without entropy=  -0.180649239551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      0.8839: real time      0.8900
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2403: real time      1.2489

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.3293389E-04  (-0.5654596E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0272081 magnetization 

  free energy =  -0.180649242844E+04  energy without entropy=  -0.180649242844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6269: real time      0.6340
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1806.49242844 eV

  energy  without entropy=    -1806.49242844  energy(sigma->0) =    -1806.49242844
 
 d Force = 0.2415977E-01[-0.474E-01, 0.958E-01]  d Energy = 0.2444181E-01-0.282E-03
 d Force =-0.2426602E+00[-0.579E+00, 0.937E-01]  d Ewald  =-0.2426600E+00-0.115E-06


--------------------------------------------------------------------------------------------------------


    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     3.814398    1.184606
  FORCE total and by dimension   20.517982    3.459175
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.492428  see above
  kinetic energy EKIN   =        16.252254
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.240174 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1868: real time      0.2227
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135983.29 KBytes
  max/ min on nodes  :       7053.84       4314.28

    ORTHCH:  cpu time      0.2603: real time      0.2617
     LOOP+:  cpu time      8.5886: real time      8.6896


--------------------------------------- Iteration    508(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8485: real time      2.8683
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9720: real time      2.9927

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2535420E-01  (-0.2915746E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0294912 magnetization 

  free energy =  -0.180651774971E+04  energy without entropy=  -0.180651774971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0615
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0170: real time      1.0246
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4281: real time      1.4393

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2196550E-02  (-0.2261418E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0274303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6113
  0.6113

  free energy =  -0.180651994626E+04  energy without entropy=  -0.180651994626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2062: real time      1.2150
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6156: real time      1.6269

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5161153E-03  (-0.5101548E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0259991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  0.6390  0.6390

  free energy =  -0.180652046238E+04  energy without entropy=  -0.180652046238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.8687: real time      0.8751
    ORTHCH:  cpu time      0.0800: real time      0.0803
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2517: real time      1.2605

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4202680E-04  (-0.5500788E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0259991 magnetization 

  free energy =  -0.180652050440E+04  energy without entropy=  -0.180652050440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0549: real time      0.0552
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5936: real time      0.5974
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1806.52050440 eV

  energy  without entropy=    -1806.52050440  energy(sigma->0) =    -1806.52050440
 
 d Force = 0.2779534E-01[-0.442E-01, 0.997E-01]  d Energy = 0.2807596E-01-0.281E-03
 d Force =-0.1322062E+00[-0.477E+00, 0.213E+00]  d Ewald  =-0.1321739E+00-0.322E-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     3.960629    1.186213
  FORCE total and by dimension   20.545818    3.533718
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.520504  see above
  kinetic energy EKIN   =        16.279900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.240604 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1923: real time      0.2003
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135969.43 KBytes
  max/ min on nodes  :       7054.73       4315.12

    ORTHCH:  cpu time      0.2340: real time      0.2357
     LOOP+:  cpu time      8.6362: real time      8.7079


--------------------------------------- Iteration    509(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      3.0312: real time      3.0551
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0590: real time      0.0593
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1648: real time      3.1896

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2678958E-01  (-0.2765897E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0233696 magnetization 

  free energy =  -0.180654725195E+04  energy without entropy=  -0.180654725195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2486: real time      0.2502
  RMM-DIIS:  cpu time      1.0836: real time      1.0913
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0542: real time      0.0546
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5208: real time      1.5315

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2400639E-02  (-0.2492383E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0271813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5871
  0.5871

  free energy =  -0.180654965259E+04  energy without entropy=  -0.180654965259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0119
    EDDIAG:  cpu time      0.2361: real time      0.2377
  RMM-DIIS:  cpu time      1.2293: real time      1.2510
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6472: real time      1.6722

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.6109148E-03  (-0.6097757E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0296851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189  0.6189

  free energy =  -0.180655026351E+04  energy without entropy=  -0.180655026351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      0.9520: real time      0.9593
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3140: real time      1.3236

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.4058833E-04  (-0.6177520E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0296851 magnetization 

  free energy =  -0.180655030409E+04  energy without entropy=  -0.180655030409E+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      0.5885: real time      0.5919
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1806.55030409 eV

  energy  without entropy=    -1806.55030409  energy(sigma->0) =    -1806.55030409
 
 d Force = 0.2947587E-01[-0.429E-01, 0.102E+00]  d Energy = 0.2979969E-01-0.324E-03
 d Force =-0.4367575E-01[-0.397E+00, 0.310E+00]  d Ewald  =-0.4361991E-01-0.558E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     4.094987    1.188359
  FORCE total and by dimension   20.582983    3.713025
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.550304  see above
  kinetic energy EKIN   =        16.309222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.241082 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1918: real time      0.2006
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135968.50 KBytes
  max/ min on nodes  :       7056.70       4316.19

    ORTHCH:  cpu time      0.2260: real time      0.2274
     LOOP+:  cpu time      8.9988: real time      9.0900


--------------------------------------- Iteration    510(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7868: real time      2.8071
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9128: real time      2.9339

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2689929E-01  (-0.2539907E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0323721 magnetization 

  free energy =  -0.180657716279E+04  energy without entropy=  -0.180657716279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0994: real time      0.0999
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2355: real time      0.2371
  RMM-DIIS:  cpu time      1.0577: real time      1.0663
    ORTHCH:  cpu time      0.0867: real time      0.0875
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5444: real time      1.5561

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2084631E-02  (-0.2172623E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0300622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5577
  0.5577

  free energy =  -0.180657924742E+04  energy without entropy=  -0.180657924742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0275: real time      0.0312
    EDDIAG:  cpu time      0.2369: real time      0.2411
  RMM-DIIS:  cpu time      1.2115: real time      1.2230
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6451: real time      1.6657

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4827255E-03  (-0.4825451E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0282623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6683
  0.6683  0.6683

  free energy =  -0.180657973015E+04  energy without entropy=  -0.180657973015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      0.8605: real time      0.8670
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2246: real time      1.2333

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3357099E-04  (-0.5332587E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0282623 magnetization 

  free energy =  -0.180657976372E+04  energy without entropy=  -0.180657976372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0483: real time      0.0487
    FORLOC:  cpu time      0.0382: real time      0.0386
    FORNL :  cpu time      0.5830: real time      0.5865
    FORCOR:  cpu time      0.1008: real time      0.1013
    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  =     -1806.57976372 eV

  energy  without entropy=    -1806.57976372  energy(sigma->0) =    -1806.57976372
 
 d Force = 0.2910487E-01[-0.437E-01, 0.102E+00]  d Energy = 0.2945963E-01-0.355E-03
 d Force = 0.2279338E-01[-0.338E+00, 0.384E+00]  d Ewald  = 0.2287732E-01-0.839E-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     4.223655    1.190920
  FORCE total and by dimension   20.627331    3.861708
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.579764  see above
  kinetic energy EKIN   =        16.338178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.241585 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   420.247
 mean temperature <T/S>/<1/S>  :   420.247

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1980: real time      0.2105
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135971.89 KBytes
  max/ min on nodes  :       7058.92       4315.86

    ORTHCH:  cpu time      0.2240: real time      0.2255
     LOOP+:  cpu time      8.6751: real time      8.7972


--------------------------------------- Iteration    511(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7935: real time      2.8139
       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      2.9186: real time      2.9398

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2461543E-01  (-0.2046077E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0250443 magnetization 

  free energy =  -0.180660434558E+04  energy without entropy=  -0.180660434558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2780: real time      0.2796
  RMM-DIIS:  cpu time      1.0480: real time      1.0558
    ORTHCH:  cpu time      0.0549: real time      0.0553
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5069: real time      1.5176

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1903507E-02  (-0.2023618E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0289682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5699
  0.5699

  free energy =  -0.180660624909E+04  energy without entropy=  -0.180660624909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2322
  RMM-DIIS:  cpu time      1.2250: real time      1.2371
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6361: real time      1.6512

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4298741E-03  (-0.4359718E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0314957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7205
  0.7205  0.7205

  free energy =  -0.180660667896E+04  energy without entropy=  -0.180660667896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      0.8587: real time      0.8648
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2189: real time      1.2274

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.1877103E-04  (-0.5049857E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0314957 magnetization 

  free energy =  -0.180660669773E+04  energy without entropy=  -0.180660669773E+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      0.5892: real time      0.5926
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1806.60669773 eV

  energy  without entropy=    -1806.60669773  energy(sigma->0) =    -1806.60669773
 
 d Force = 0.2649150E-01[-0.469E-01, 0.999E-01]  d Energy = 0.2693401E-01-0.443E-03
 d Force = 0.6891754E-01[-0.298E+00, 0.436E+00]  d Ewald  = 0.6902995E-01-0.112E-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     4.388933    1.193842
  FORCE total and by dimension   20.677945    3.981704
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.606698  see above
  kinetic energy EKIN   =        16.364534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.242164 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1863: real time      0.2285
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135957.63 KBytes
  max/ min on nodes  :       7059.34       4313.79

    ORTHCH:  cpu time      0.2240: real time      0.2256
     LOOP+:  cpu time      8.6247: real time      8.7333


--------------------------------------- Iteration    512(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9114: real time      2.9324
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0336: real time      3.0553

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1945146E-01  (-0.2436259E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0331127 magnetization 

  free energy =  -0.180662613042E+04  energy without entropy=  -0.180662613042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2436: real time      0.2452
  RMM-DIIS:  cpu time      1.0210: real time      1.0280
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4459: real time      1.4555

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2011542E-02  (-0.2089076E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0316516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5560
  0.5560

  free energy =  -0.180662814196E+04  energy without entropy=  -0.180662814196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.1944: real time      1.2035
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6055: real time      1.6171

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4381827E-03  (-0.4419086E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0304049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  0.6894  0.6894

  free energy =  -0.180662858014E+04  energy without entropy=  -0.180662858014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.9220: real time      0.9381
    ORTHCH:  cpu time      0.0916: real time      0.0919
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.3206: real time      1.3391

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2889997E-04  (-0.5050657E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0304049 magnetization 

  free energy =  -0.180662860904E+04  energy without entropy=  -0.180662860904E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0690: real time      0.0693
    FORLOC:  cpu time      0.0587: real time      0.0588
    FORNL :  cpu time      0.6241: real time      0.6283
    FORCOR:  cpu time      0.1319: real time      0.1354
    FORHAR:  cpu time      0.0613: 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  =     -1806.62860904 eV

  energy  without entropy=    -1806.62860904  energy(sigma->0) =    -1806.62860904
 
 d Force = 0.2147739E-01[-0.526E-01, 0.956E-01]  d Energy = 0.2191131E-01-0.434E-03
 d Force = 0.9756035E-01[-0.274E+00, 0.469E+00]  d Ewald  = 0.9769143E-01-0.131E-03


--------------------------------------------------------------------------------------------------------


    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     4.531146    1.197299
  FORCE total and by dimension   20.737831    4.067255
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.628609  see above
  kinetic energy EKIN   =        16.385905
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.242704 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2084: real time      0.2448
    FEWALD:  cpu time      0.0087: real time      0.0088

 real space projection operators:
  total allocation   :     135972.65 KBytes
  max/ min on nodes  :       7058.54       4314.27

    ORTHCH:  cpu time      0.2567: real time      0.2583
     LOOP+:  cpu time      8.9365: real time      9.0823


--------------------------------------- Iteration    513(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0643
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time      3.0947: real time      3.1196
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2282: real time      3.2541

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1181772E-01  (-0.2207449E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0282774 magnetization 

  free energy =  -0.180664039786E+04  energy without entropy=  -0.180664039786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4182: real time      0.4200
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2381: real time      0.2398
  RMM-DIIS:  cpu time      1.0567: real time      1.0644
    ORTHCH:  cpu time      0.0575: real time      0.0578
       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      1.8373: real time      1.8491

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2332632E-02  (-0.2416189E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0314269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5745
  0.5745

  free energy =  -0.180664273050E+04  energy without entropy=  -0.180664273050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2364: real time      0.2379
  RMM-DIIS:  cpu time      1.2299: real time      1.2386
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6469: real time      1.6582

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.6040258E-03  (-0.6085188E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0333753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6585
  0.6585  0.6585

  free energy =  -0.180664333452E+04  energy without entropy=  -0.180664333452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      0.9040: real time      0.9216
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2695: real time      1.2894

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.3547483E-04  (-0.5880648E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0333753 magnetization 

  free energy =  -0.180664337000E+04  energy without entropy=  -0.180664337000E+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      0.5893: real time      0.5927
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.64337000 eV

  energy  without entropy=    -1806.64337000  energy(sigma->0) =    -1806.64337000
 
 d Force = 0.1429824E-01[-0.604E-01, 0.890E-01]  d Energy = 0.1476095E-01-0.463E-03
 d Force = 0.1132693E+00[-0.261E+00, 0.487E+00]  d Ewald  = 0.1134167E+00-0.147E-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     4.635071    1.201143
  FORCE total and by dimension   20.804413    4.115693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.643370  see above
  kinetic energy EKIN   =        16.400132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.243238 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1964: real time      0.2025
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135977.87 KBytes
  max/ min on nodes  :       7058.20       4314.70

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      9.3412: real time      9.4268


--------------------------------------- Iteration    514(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8652: real time      2.8857
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9902: real time      3.0116

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2866202E-02  (-0.3183135E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0349570 magnetization 

  free energy =  -0.180664620072E+04  energy without entropy=  -0.180664620072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0788
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2352: real time      0.2366
  RMM-DIIS:  cpu time      1.0229: real time      1.0298
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4578: real time      1.4674

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2436569E-02  (-0.2510764E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0336286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5886
  0.5886

  free energy =  -0.180664863729E+04  energy without entropy=  -0.180664863729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.2471: real time      1.2570
    ORTHCH:  cpu time      0.0668: real time      0.0671
       DOS:  cpu time      0.0138: real time      0.0138
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6844: real time      1.6969

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5753633E-03  (-0.5734853E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0325505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6387
  0.6387  0.6387

  free energy =  -0.180664921266E+04  energy without entropy=  -0.180664921266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2337: real time      0.2351
  RMM-DIIS:  cpu time      0.8806: real time      0.8868
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2435: real time      1.2520

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.4120023E-04  (-0.5864208E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0325505 magnetization 

  free energy =  -0.180664925386E+04  energy without entropy=  -0.180664925386E+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      0.6597: real time      0.6634
    FORCOR:  cpu time      0.1086: real time      0.1090
    FORHAR:  cpu time      0.0503: real time      0.0542
    MIXING:  cpu time      0.0022: real time      0.0022
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.64925386 eV

  energy  without entropy=    -1806.64925386  energy(sigma->0) =    -1806.64925386
 
 d Force = 0.5407626E-02[-0.698E-01, 0.806E-01]  d Energy = 0.5883860E-02-0.476E-03
 d Force = 0.1212879E+00[-0.254E+00, 0.496E+00]  d Ewald  = 0.1214496E+00-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.5225: real time      0.5240


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.697279    1.205161
  FORCE total and by dimension   20.873993    4.126361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.649254  see above
  kinetic energy EKIN   =        16.405503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.243751 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      1.4417: real time      1.4857
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135975.96 KBytes
  max/ min on nodes  :       7059.43       4316.09

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time     10.5010: real time     10.6124


--------------------------------------- Iteration    515(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8203: real time      2.8402
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9435: real time      2.9642

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6958730E-02  (-0.3889796E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0309405 magnetization 

  free energy =  -0.180664225393E+04  energy without entropy=  -0.180664225393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2490: real time      0.2505
  RMM-DIIS:  cpu time      1.0298: real time      1.0379
    ORTHCH:  cpu time      0.0541: real time      0.0543
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4590: real time      1.4711

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2525733E-02  (-0.2617949E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0334593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5753
  0.5753

  free energy =  -0.180664477966E+04  energy without entropy=  -0.180664477966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.2026: real time      1.2113
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6159: real time      1.6270

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.5438095E-03  (-0.5444033E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0351533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6190
  0.6190  0.6190

  free energy =  -0.180664532347E+04  energy without entropy=  -0.180664532347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.8949: real time      0.9014
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2512: real time      1.2602

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.3996153E-04  (-0.6110815E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0351533 magnetization 

  free energy =  -0.180664536343E+04  energy without entropy=  -0.180664536343E+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      0.5874: real time      0.5908
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1806.64536343 eV

  energy  without entropy=    -1806.64536343  energy(sigma->0) =    -1806.64536343
 
 d Force =-0.4420356E-02[-0.798E-01, 0.709E-01]  d Energy =-0.3890426E-02-0.530E-03
 d Force = 0.1273775E+00[-0.246E+00, 0.501E+00]  d Ewald  = 0.1275548E+00-0.177E-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     4.705416    1.209319
  FORCE total and by dimension   20.946022    4.098800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.645363  see above
  kinetic energy EKIN   =        16.401083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.244281 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1923: real time      0.1997
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135967.47 KBytes
  max/ min on nodes  :       7055.71       4318.76

    ORTHCH:  cpu time      0.2373: real time      0.2391
     LOOP+:  cpu time      8.6305: real time      8.7024


--------------------------------------- Iteration    516(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0832
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      3.3302: real time      3.3575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0594: real time      0.0598
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.4874: real time      3.5158

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1724177E-01  (-0.3075809E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0372537 magnetization 

  free energy =  -0.180662808170E+04  energy without entropy=  -0.180662808170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2534: real time      0.2552
  RMM-DIIS:  cpu time      1.2953: real time      1.3036
    ORTHCH:  cpu time      0.0614: real time      0.0617
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7405: real time      1.7519

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2460755E-02  (-0.2551518E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0357606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5294
  0.5294

  free energy =  -0.180663054245E+04  energy without entropy=  -0.180663054245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2428: real time      0.2444
  RMM-DIIS:  cpu time      1.2277: real time      1.2366
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6539: real time      1.6655

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5856582E-03  (-0.5872345E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0346156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391  0.6391

  free energy =  -0.180663112811E+04  energy without entropy=  -0.180663112811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      0.8946: real time      0.9010
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2578: real time      1.2666

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.3850427E-04  (-0.6205443E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0346156 magnetization 

  free energy =  -0.180663116661E+04  energy without entropy=  -0.180663116661E+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      0.6418: real time      0.6459
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1806.63116661 eV

  energy  without entropy=    -1806.63116661  energy(sigma->0) =    -1806.63116661
 
 d Force =-0.1471775E-01[-0.904E-01, 0.610E-01]  d Energy =-0.1419682E-01-0.521E-03
 d Force = 0.1372964E+00[-0.233E+00, 0.508E+00]  d Ewald  = 0.1374845E+00-0.188E-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     4.654960    1.213423
  FORCE total and by dimension   21.017103    4.035314
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.631167  see above
  kinetic energy EKIN   =        16.386398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.244768 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1941: real time      0.2009
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135958.77 KBytes
  max/ min on nodes  :       7054.12       4320.37

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      9.5742: real time      9.6731


--------------------------------------- Iteration    517(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8598: real time      2.8799
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9846: real time      3.0055

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2769895E-01  (-0.3061462E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0329975 magnetization 

  free energy =  -0.180660342916E+04  energy without entropy=  -0.180660342916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0647
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.0216: real time      1.0290
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4371: real time      1.4516

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2365656E-02  (-0.2482857E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0354884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5415
  0.5415

  free energy =  -0.180660579482E+04  energy without entropy=  -0.180660579482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.2498: real time      1.2587
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6615: real time      1.6729

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5425428E-03  (-0.5459519E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0371523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042  0.7042

  free energy =  -0.180660633736E+04  energy without entropy=  -0.180660633736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      0.9389: real time      0.9460
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3007: real time      1.3101

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) :-0.3111055E-04  (-0.6219229E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0371523 magnetization 

  free energy =  -0.180660636847E+04  energy without entropy=  -0.180660636847E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5858: real time      0.5897
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.60636847 eV

  energy  without entropy=    -1806.60636847  energy(sigma->0) =    -1806.60636847
 
 d Force =-0.2529242E-01[-0.101E+00, 0.506E-01]  d Energy =-0.2479814E-01-0.494E-03
 d Force = 0.1562253E+00[-0.209E+00, 0.522E+00]  d Ewald  = 0.1564260E+00-0.201E-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     4.544804    1.217459
  FORCE total and by dimension   21.087016    3.935137
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.606368  see above
  kinetic energy EKIN   =        16.361171
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.245197 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1932: real time      0.2005
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135962.64 KBytes
  max/ min on nodes  :       7053.20       4320.74

    ORTHCH:  cpu time      0.2562: real time      0.2581
     LOOP+:  cpu time      8.7630: real time      8.8540


--------------------------------------- Iteration    518(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      3.2082: real time      3.2330
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.3404: real time      3.3661

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.3779106E-01  (-0.2089163E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0390975 magnetization 

  free energy =  -0.180656854630E+04  energy without entropy=  -0.180656854630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2448: real time      0.2464
  RMM-DIIS:  cpu time      1.0559: real time      1.0639
    ORTHCH:  cpu time      0.0584: real time      0.0611
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4903: real time      1.5034

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2053283E-02  (-0.2133601E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0378697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5390
  0.5390

  free energy =  -0.180657059959E+04  energy without entropy=  -0.180657059959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2371: real time      0.2387
  RMM-DIIS:  cpu time      1.2409: real time      1.2499
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6615: real time      1.6734

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4491382E-03  (-0.4570082E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0367364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6732
  0.6732  0.6732

  free energy =  -0.180657104872E+04  energy without entropy=  -0.180657104872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2368: real time      0.2383
  RMM-DIIS:  cpu time      0.8729: real time      0.8793
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2390: real time      1.2480

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2727892E-04  (-0.5132116E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0367364 magnetization 

  free energy =  -0.180657107600E+04  energy without entropy=  -0.180657107600E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5859: real time      0.5893
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1806.57107600 eV

  energy  without entropy=    -1806.57107600  energy(sigma->0) =    -1806.57107600
 
 d Force =-0.3581516E-01[-0.112E+00, 0.404E-01]  d Energy =-0.3529247E-01-0.523E-03
 d Force = 0.1884925E+00[-0.171E+00, 0.548E+00]  d Ewald  = 0.1887049E+00-0.212E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     4.377506    1.221393
  FORCE total and by dimension   21.155148    3.801473
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.571076  see above
  kinetic energy EKIN   =        16.325449
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.245627 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1965: real time      0.2030
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135968.34 KBytes
  max/ min on nodes  :       7051.78       4321.99

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      9.0845: real time      9.1616


--------------------------------------- Iteration    519(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.9960: real time      3.0168
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1210: real time      3.1426

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.4750751E-01  (-0.2124760E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0366557 magnetization 

  free energy =  -0.180652354121E+04  energy without entropy=  -0.180652354121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2350: real time      0.2366
  RMM-DIIS:  cpu time      1.0217: real time      1.0292
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4397: real time      1.4498

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1919374E-02  (-0.1994249E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0381380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6014
  0.6014

  free energy =  -0.180652546059E+04  energy without entropy=  -0.180652546059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2325
  RMM-DIIS:  cpu time      1.2662: real time      1.2864
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6770: real time      1.7004

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.3989162E-03  (-0.4068929E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0390402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6990
  0.6990  0.6990

  free energy =  -0.180652585950E+04  energy without entropy=  -0.180652585950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      0.8491: real time      0.8550
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2098: real time      1.2179

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2699503E-04  (-0.4660348E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0390402 magnetization 

  free energy =  -0.180652588650E+04  energy without entropy=  -0.180652588650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5866: real time      0.5900
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1806.52588650 eV

  energy  without entropy=    -1806.52588650  energy(sigma->0) =    -1806.52588650
 
 d Force =-0.4571772E-01[-0.122E+00, 0.303E-01]  d Energy =-0.4518951E-01-0.528E-03
 d Force = 0.2373189E+00[-0.115E+00, 0.589E+00]  d Ewald  = 0.2375374E+00-0.219E-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     4.158683    1.225375
  FORCE total and by dimension   21.224120    3.634587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.525886  see above
  kinetic energy EKIN   =        16.279854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.246033 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1935: real time      0.2007
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135967.16 KBytes
  max/ min on nodes  :       7049.02       4319.65

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.8209: real time      8.9025


--------------------------------------- Iteration    520(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      3.0066: real time      3.0285
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1331: real time      3.1559

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.5640544E-01  (-0.1983267E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0406722 magnetization 

  free energy =  -0.180646945406E+04  energy without entropy=  -0.180646945406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0245: real time      1.0315
    ORTHCH:  cpu time      0.0563: real time      0.0567
       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      1.4382: real time      1.4477

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1903060E-02  (-0.1986774E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0395202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  0.6755

  free energy =  -0.180647135712E+04  energy without entropy=  -0.180647135712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.2058: real time      1.2144
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6171: real time      1.6282

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4066038E-03  (-0.4135772E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0387020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6908
  0.6908  0.6908

  free energy =  -0.180647176373E+04  energy without entropy=  -0.180647176373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.8362: real time      0.8422
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1956: real time      1.2039

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2898786E-04  (-0.4605828E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0387020 magnetization 

  free energy =  -0.180647179272E+04  energy without entropy=  -0.180647179272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5828: real time      0.5862
    FORCOR:  cpu time      0.1012: real time      0.1051
    FORHAR:  cpu time      0.0498: 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  =     -1806.47179272 eV

  energy  without entropy=    -1806.47179272  energy(sigma->0) =    -1806.47179272
 
 d Force =-0.5460452E-01[-0.131E+00, 0.215E-01]  d Energy =-0.5409378E-01-0.511E-03
 d Force = 0.3048414E+00[-0.391E-01, 0.649E+00]  d Ewald  = 0.3050582E+00-0.217E-03


--------------------------------------------------------------------------------------------------------


    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     3.900625    1.229619
  FORCE total and by dimension   21.297623    3.440686
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.471793  see above
  kinetic energy EKIN   =        16.225403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.246390 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   423.130
 mean temperature <T/S>/<1/S>  :   423.130

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1947: real time      0.2347
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135961.63 KBytes
  max/ min on nodes  :       7046.31       4320.70

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.7566: real time      8.8643


--------------------------------------- Iteration    521(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      3.1053: real time      3.1287
       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      3.2304: real time      3.2547

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) : 0.6436323E-01  (-0.2174287E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0388037 magnetization 

  free energy =  -0.180640740050E+04  energy without entropy=  -0.180640740050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0191: real time      1.0272
    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      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4443

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2261780E-02  (-0.2332468E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0400842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439

  free energy =  -0.180640966228E+04  energy without entropy=  -0.180640966228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.2091: real time      1.2185
    ORTHCH:  cpu time      0.0567: real time      0.0572
       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      1.6212: real time      1.6332

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.6116030E-03  (-0.6181058E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0408543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6040
  0.6040  0.6040

  free energy =  -0.180641027388E+04  energy without entropy=  -0.180641027388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8626: real time      0.8698
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2206: real time      1.2310

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3858371E-04  (-0.5258072E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0408543 magnetization 

  free energy =  -0.180641031246E+04  energy without entropy=  -0.180641031246E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0427: real time      0.0428
    FORNL :  cpu time      0.6977: real time      0.7031
    FORCOR:  cpu time      0.1176: real time      0.1181
    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  =     -1806.41031246 eV

  energy  without entropy=    -1806.41031246  energy(sigma->0) =    -1806.41031246
 
 d Force =-0.6197611E-01[-0.138E+00, 0.138E-01]  d Energy =-0.6148025E-01-0.496E-03
 d Force = 0.3918166E+00[ 0.562E-01, 0.727E+00]  d Ewald  = 0.3920185E+00-0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0981: real time      0.0986


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.835918    1.234377
  FORCE total and by dimension   21.380043    3.226334
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.410312  see above
  kinetic energy EKIN   =        16.163619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.246694 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2352: real time      0.2424
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135969.69 KBytes
  max/ min on nodes  :       7044.38       4322.19

    ORTHCH:  cpu time      0.2549: real time      0.2566
     LOOP+:  cpu time      9.0977: real time      9.1761


--------------------------------------- Iteration    522(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0629
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time      2.9664: real time      2.9907
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0555: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1008: real time      3.1262

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6920403E-01  (-0.4020646E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0431110 magnetization 

  free energy =  -0.180634106985E+04  energy without entropy=  -0.180634106985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2394: real time      0.2409
  RMM-DIIS:  cpu time      1.0385: real time      1.0459
    ORTHCH:  cpu time      0.0574: real time      0.0584
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4629: real time      1.4737

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2323974E-02  (-0.2401399E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0414662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5487
  0.5487

  free energy =  -0.180634339382E+04  energy without entropy=  -0.180634339382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2438: real time      1.2639
    ORTHCH:  cpu time      0.0572: real time      0.0574
       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      1.6577: real time      1.6804

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.5141651E-03  (-0.5166481E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0402449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182  0.6182

  free energy =  -0.180634390799E+04  energy without entropy=  -0.180634390799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      0.8849: real time      0.8912
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2460: real time      1.2547

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.3829574E-04  (-0.5923563E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0402449 magnetization 

  free energy =  -0.180634394628E+04  energy without entropy=  -0.180634394628E+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      0.6330: real time      0.6374
    FORCOR:  cpu time      0.1034: real time      0.1039
    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  =     -1806.34394628 eV

  energy  without entropy=    -1806.34394628  energy(sigma->0) =    -1806.34394628
 
 d Force =-0.6688366E-01[-0.142E+00, 0.832E-02]  d Energy =-0.6636618E-01-0.517E-03
 d Force = 0.4978394E+00[ 0.170E+00, 0.825E+00]  d Ewald  = 0.4980105E+00-0.171E-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     3.839508    1.239597
  FORCE total and by dimension   21.470442    3.051851
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.343946  see above
  kinetic energy EKIN   =        16.096958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.246989 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2038: real time      0.2118
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135969.97 KBytes
  max/ min on nodes  :       7041.77       4320.30

    ORTHCH:  cpu time      0.2276: real time      0.2290
     LOOP+:  cpu time      8.8806: real time      8.9718


--------------------------------------- Iteration    523(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7736: real time      2.7927
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8958: real time      2.9157

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7081206E-01  (-0.2630591E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0395624 magnetization 

  free energy =  -0.180627309593E+04  energy without entropy=  -0.180627309593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2366: real time      0.2381
  RMM-DIIS:  cpu time      1.0230: real time      1.0301
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4398: real time      1.4495

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2052789E-02  (-0.2150202E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0412749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4569
  0.4569

  free energy =  -0.180627514872E+04  energy without entropy=  -0.180627514872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      1.2352: real time      1.2461
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6509: real time      1.6644

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5065752E-03  (-0.5148785E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0424180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6887
  0.6887  0.6887

  free energy =  -0.180627565529E+04  energy without entropy=  -0.180627565529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0947: real time      0.0952
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      0.8925: real time      0.8993
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2864: real time      1.2957

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2104859E-04  (-0.5382113E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0424180 magnetization 

  free energy =  -0.180627567634E+04  energy without entropy=  -0.180627567634E+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      0.5814: real time      0.5948
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.27567634 eV

  energy  without entropy=    -1806.27567634  energy(sigma->0) =    -1806.27567634
 
 d Force =-0.6868814E-01[-0.143E+00, 0.573E-02]  d Energy =-0.6826994E-01-0.418E-03
 d Force = 0.6209861E+00[ 0.301E+00, 0.941E+00]  d Ewald  = 0.6211312E+00-0.145E-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     3.806155    1.245257
  FORCE total and by dimension   21.568485    3.567385
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.275676  see above
  kinetic energy EKIN   =        16.028515
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.247162 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1947: real time      0.2009
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135971.66 KBytes
  max/ min on nodes  :       7042.48       4322.73

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.6184: real time      8.6985


--------------------------------------- Iteration    524(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8606: real time      2.8815
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9855: real time      3.0072

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6901630E-01  (-0.2488520E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0443786 magnetization 

  free energy =  -0.180620663900E+04  energy without entropy=  -0.180620663900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0659
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0239: real time      1.0311
    ORTHCH:  cpu time      0.0855: real time      0.0859
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4704: real time      1.4863

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2018051E-02  (-0.2125131E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0427558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4522
  0.4522

  free energy =  -0.180620865705E+04  energy without entropy=  -0.180620865705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2481: real time      0.2497
  RMM-DIIS:  cpu time      1.2067: real time      1.2158
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6347: real time      1.6465

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4965173E-03  (-0.5046218E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0414776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7420
  0.7420  0.7420

  free energy =  -0.180620915356E+04  energy without entropy=  -0.180620915356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0826
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2327
  RMM-DIIS:  cpu time      0.8970: real time      0.9037
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2800: real time      1.2896

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) :-0.1342170E-04  (-0.5834437E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0414776 magnetization 

  free energy =  -0.180620916699E+04  energy without entropy=  -0.180620916699E+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      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1806.20916699 eV

  energy  without entropy=    -1806.20916699  energy(sigma->0) =    -1806.20916699
 
 d Force =-0.6685685E-01[-0.140E+00, 0.668E-02]  d Energy =-0.6650935E-01-0.347E-03
 d Force = 0.7579263E+00[ 0.445E+00, 0.107E+01]  d Ewald  = 0.7580459E+00-0.120E-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     4.084521    1.251228
  FORCE total and by dimension   21.671902    4.030319
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.209167  see above
  kinetic energy EKIN   =        15.961908
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.247259 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1865: real time      0.2440
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135967.76 KBytes
  max/ min on nodes  :       7040.12       4323.34

    ORTHCH:  cpu time      0.2239: real time      0.2254
     LOOP+:  cpu time      8.7085: real time      8.8359


--------------------------------------- Iteration    525(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8866: real time      2.9079
       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      3.0237: real time      3.0460

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.6299864E-01  (-0.2105736E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0411907 magnetization 

  free energy =  -0.180614615492E+04  energy without entropy=  -0.180614615492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0764
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2715: real time      0.2736
  RMM-DIIS:  cpu time      1.1415: real time      1.1504
    ORTHCH:  cpu time      0.0605: real time      0.0618
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0598: real time      0.0602
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6251: real time      1.6386

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1748125E-02  (-0.1807435E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0423183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4884
  0.4884

  free energy =  -0.180614790305E+04  energy without entropy=  -0.180614790305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2564: real time      0.2581
  RMM-DIIS:  cpu time      1.2751: real time      1.2939
    ORTHCH:  cpu time      0.0611: real time      0.0614
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7261: real time      1.7479

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4188561E-03  (-0.4269474E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0431232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7039
  0.7039  0.7039

  free energy =  -0.180614832190E+04  energy without entropy=  -0.180614832190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2427: real time      0.2444
  RMM-DIIS:  cpu time      0.8637: real time      0.8700
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2374: real time      1.2463

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2119457E-04  (-0.4699896E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0431232 magnetization 

  free energy =  -0.180614834310E+04  energy without entropy=  -0.180614834310E+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      0.5908: real time      0.5942
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1806.14834310 eV

  energy  without entropy=    -1806.14834310  energy(sigma->0) =    -1806.14834310
 
 d Force =-0.6114098E-01[-0.134E+00, 0.114E-01]  d Energy =-0.6082389E-01-0.317E-03
 d Force = 0.9036681E+00[ 0.597E+00, 0.121E+01]  d Ewald  = 0.9037643E+00-0.962E-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     4.489719    1.257071
  FORCE total and by dimension   21.773113    4.417188
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.148343  see above
  kinetic energy EKIN   =        15.900998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.247345 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1957: real time      0.2024
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135971.46 KBytes
  max/ min on nodes  :       7039.90       4322.48

    ORTHCH:  cpu time      0.2607: real time      0.2622
     LOOP+:  cpu time      9.0060: real time      9.1135


--------------------------------------- Iteration    526(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0872
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9974: real time      3.0209
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1500: real time      3.1744

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5351807E-01  (-0.2452734E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0439112 magnetization 

  free energy =  -0.180609480383E+04  energy without entropy=  -0.180609480383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.0256: real time      1.0325
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4415: real time      1.4513

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1733105E-02  (-0.1820717E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0430250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7569
  0.7569

  free energy =  -0.180609653694E+04  energy without entropy=  -0.180609653694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2356: real time      0.2370
  RMM-DIIS:  cpu time      1.2012: real time      1.2099
    ORTHCH:  cpu time      0.0572: real time      0.0576
       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      1.6183: real time      1.6297

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4115599E-03  (-0.4153065E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0424025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8156
  0.8156  0.8156

  free energy =  -0.180609694850E+04  energy without entropy=  -0.180609694850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0889
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      0.8624: real time      0.8692
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2541: real time      1.2633

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2797417E-04  (-0.4715954E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0424025 magnetization 

  free energy =  -0.180609697647E+04  energy without entropy=  -0.180609697647E+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      0.5879: real time      0.5918
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0484: 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  =     -1806.09697647 eV

  energy  without entropy=    -1806.09697647  energy(sigma->0) =    -1806.09697647
 
 d Force =-0.5164492E-01[-0.123E+00, 0.200E-01]  d Energy =-0.5136662E-01-0.278E-03
 d Force = 0.1051939E+01[ 0.749E+00, 0.136E+01]  d Ewald  = 0.1052014E+01-0.745E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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     4.803583    1.262156
  FORCE total and by dimension   21.861187    4.705420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.096976  see above
  kinetic energy EKIN   =        15.849533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  410.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.247444 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1874: real time      0.2160
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135961.70 KBytes
  max/ min on nodes  :       7037.61       4323.23

    ORTHCH:  cpu time      0.2541: real time      0.2556
     LOOP+:  cpu time      8.8411: real time      8.9463


--------------------------------------- Iteration    527(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7763: real time      2.7962
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9004: real time      2.9211

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4084889E-01  (-0.2266156E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0423250 magnetization 

  free energy =  -0.180605609961E+04  energy without entropy=  -0.180605609961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.0220: real time      1.0294
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1637328E-02  (-0.1733443E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0430894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8369
  0.8369

  free energy =  -0.180605773694E+04  energy without entropy=  -0.180605773694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.2006: real time      1.2122
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.6116: real time      1.6258

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3844097E-03  (-0.3867681E-03)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0434252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  0.7258  0.7258

  free energy =  -0.180605812135E+04  energy without entropy=  -0.180605812135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0811
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      0.8776: real time      0.8845
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2576: real time      1.2668

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.3121878E-04  (-0.4143825E-04)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0434252 magnetization 

  free energy =  -0.180605815257E+04  energy without entropy=  -0.180605815257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6327: real time      0.6361
    FORCOR:  cpu time      0.1006: real time      0.1012
    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  =     -1806.05815257 eV

  energy  without entropy=    -1806.05815257  energy(sigma->0) =    -1806.05815257
 
 d Force =-0.3905713E-01[-0.110E+00, 0.318E-01]  d Energy =-0.3882390E-01-0.233E-03
 d Force = 0.1195177E+01[ 0.894E+00, 0.150E+01]  d Ewald  = 0.1195243E+01-0.664E-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     5.006349    1.265989
  FORCE total and by dimension   21.927579    4.883547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.058153  see above
  kinetic energy EKIN   =        15.810586
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.247567 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1869: real time      0.2277
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135972.41 KBytes
  max/ min on nodes  :       7036.89       4325.91

    ORTHCH:  cpu time      0.2275: real time      0.2289
     LOOP+:  cpu time      8.5952: real time      8.7008


--------------------------------------- Iteration    528(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.9039: real time      2.9244
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0301: real time      3.0515

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2648265E-01  (-0.1875796E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.0437972 magnetization 

  free energy =  -0.180603163870E+04  energy without entropy=  -0.180603163870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2360: real time      0.2374
  RMM-DIIS:  cpu time      1.0269: real time      1.0348
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4433: real time      1.4538

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1782328E-02  (-0.1828490E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.0428599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5972
  0.5972

  free energy =  -0.180603342103E+04  energy without entropy=  -0.180603342103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2352: real time      0.2371
  RMM-DIIS:  cpu time      1.2880: real time      1.2976
    ORTHCH:  cpu time      0.1025: real time      0.1031
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0637: real time      0.0640
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7620: real time      1.7757

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4763825E-03  (-0.4835835E-03)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.0422237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4931
  0.4931  0.4931

  free energy =  -0.180603389741E+04  energy without entropy=  -0.180603389741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2639: real time      0.2656
  RMM-DIIS:  cpu time      0.8667: real time      0.8735
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2631: real time      1.2727

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.3425971E-04  (-0.4340037E-04)
 number of electron    1200.0000037 magnetization 
 augmentation part      -32.0422237 magnetization 

  free energy =  -0.180603393167E+04  energy without entropy=  -0.180603393167E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0620: real time      0.0624
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.6007: real time      0.6042
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1806.03393167 eV

  energy  without entropy=    -1806.03393167  energy(sigma->0) =    -1806.03393167
 
 d Force =-0.2462207E-01[-0.953E-01, 0.460E-01]  d Energy =-0.2422090E-01-0.401E-03
 d Force = 0.1325360E+01[ 0.102E+01, 0.163E+01]  d Ewald  = 0.1325431E+01-0.716E-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     5.081423    1.268391
  FORCE total and by dimension   21.969174    4.940236
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.033932  see above
  kinetic energy EKIN   =        15.785985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.247947 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1939: real time      0.2026
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135979.16 KBytes
  max/ min on nodes  :       7033.72       4326.51

    ORTHCH:  cpu time      0.2279: real time      0.2292
     LOOP+:  cpu time      8.8793: real time      8.9776


--------------------------------------- Iteration    529(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.7704: real time      2.7900
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8950: real time      2.9154

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1147550E-01  (-0.3149997E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0405391 magnetization 

  free energy =  -0.180602242192E+04  energy without entropy=  -0.180602242192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2357: real time      0.2373
  RMM-DIIS:  cpu time      1.0597: real time      1.0669
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4760: real time      1.4858

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1882481E-02  (-0.1948375E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0420830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4366
  0.4366

  free energy =  -0.180602430440E+04  energy without entropy=  -0.180602430440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2343: real time      0.2357
  RMM-DIIS:  cpu time      1.2242: real time      1.2361
    ORTHCH:  cpu time      0.0896: real time      0.0901
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6758: real time      1.6905

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4696325E-03  (-0.4726775E-03)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0432215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  0.6797  0.6797

  free energy =  -0.180602477403E+04  energy without entropy=  -0.180602477403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2479: real time      0.2495
  RMM-DIIS:  cpu time      0.8610: real time      0.8725
    ORTHCH:  cpu time      0.0484: real time      0.0645
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2283: real time      1.2580

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2372581E-04  (-0.5036432E-04)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0432215 magnetization 

  free energy =  -0.180602479775E+04  energy without entropy=  -0.180602479775E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5858: real time      0.5891
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1806.02479775 eV

  energy  without entropy=    -1806.02479775  energy(sigma->0) =    -1806.02479775
 
 d Force =-0.9482446E-02[-0.798E-01, 0.609E-01]  d Energy =-0.9133920E-02-0.349E-03
 d Force = 0.1434419E+01[ 0.113E+01, 0.174E+01]  d Ewald  = 0.1434488E+01-0.694E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: 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     5.024792    1.269205
  FORCE total and by dimension   21.983267    4.874499
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.024798  see above
  kinetic energy EKIN   =        15.776432
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.248365 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1927: real time      0.1997
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135972.54 KBytes
  max/ min on nodes  :       7033.14       4329.38

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6239: real time      8.7158


--------------------------------------- Iteration    530(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7624: real time      2.7818
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8870: real time      2.9072

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3177826E-02  (-0.2869720E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0428410 magnetization 

  free energy =  -0.180602795185E+04  energy without entropy=  -0.180602795185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2336: real time      0.2353
  RMM-DIIS:  cpu time      1.1230: real time      1.1362
    ORTHCH:  cpu time      0.0556: real time      0.0559
       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      1.5379: real time      1.5538

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1723632E-02  (-0.1903844E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0419613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  0.6548

  free energy =  -0.180602967549E+04  energy without entropy=  -0.180602967549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0807
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.2806: real time      1.2913
    ORTHCH:  cpu time      0.0625: real time      0.0631
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0648: real time      0.0652
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7313: real time      1.7451

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4513749E-03  (-0.4592950E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0414670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9384
  0.9384  0.9384

  free energy =  -0.180603012686E+04  energy without entropy=  -0.180603012686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0646
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2666: real time      0.2685
  RMM-DIIS:  cpu time      1.0055: real time      1.0128
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.4097: real time      1.4199

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1786894E-04  (-0.5847691E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0414670 magnetization 

  free energy =  -0.180603014473E+04  energy without entropy=  -0.180603014473E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0589: real time      0.0593
    FORLOC:  cpu time      0.0428: real time      0.0430
    FORNL :  cpu time      0.6386: real time      0.6424
    FORCOR:  cpu time      0.1083: real time      0.1088
    FORHAR:  cpu time      0.0543: real time      0.0545
    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  =     -1806.03014473 eV

  energy  without entropy=    -1806.03014473  energy(sigma->0) =    -1806.03014473
 
 d Force = 0.5197849E-02[-0.653E-01, 0.757E-01]  d Energy = 0.5346976E-02-0.149E-03
 d Force = 0.1515762E+01[ 0.121E+01, 0.182E+01]  d Ewald  = 0.1515817E+01-0.549E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0798: 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     4.843288    1.268441
  FORCE total and by dimension   21.970050    4.693145
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.030145  see above
  kinetic energy EKIN   =        15.781476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.248669 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   411.799
 mean temperature <T/S>/<1/S>  :   411.799

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2067: real time      0.2202
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135957.02 KBytes
  max/ min on nodes  :       7031.27       4327.77

    ORTHCH:  cpu time      0.2666: real time      0.2682
     LOOP+:  cpu time      9.0525: real time      9.1375


--------------------------------------- Iteration    531(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0701: real time      0.0707
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8818: real time      2.9020
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0175: real time      3.0386

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1559814E-01  (-0.2785247E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0400986 magnetization 

  free energy =  -0.180604572500E+04  energy without entropy=  -0.180604572500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0648
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0505: real time      1.0578
    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      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4630: real time      1.4775

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1874244E-02  (-0.2000776E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0415832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7340
  0.7340

  free energy =  -0.180604759924E+04  energy without entropy=  -0.180604759924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2569: real time      0.2584
  RMM-DIIS:  cpu time      2.3842: real time      2.3980
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8212: real time      2.8376

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5003454E-03  (-0.5079181E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0423064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  0.7969  0.7969

  free energy =  -0.180604809959E+04  energy without entropy=  -0.180604809959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2539: real time      0.2561
  RMM-DIIS:  cpu time      0.9862: real time      0.9942
    ORTHCH:  cpu time      0.0635: real time      0.0640
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3748: real time      1.3859

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3002874E-04  (-0.5385158E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0423064 magnetization 

  free energy =  -0.180604812962E+04  energy without entropy=  -0.180604812962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0635: real time      0.0639
    FORLOC:  cpu time      0.0460: real time      0.0461
    FORNL :  cpu time      0.6754: real time      0.6796
    FORCOR:  cpu time      0.1167: real time      0.1173
    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  =     -1806.04812962 eV

  energy  without entropy=    -1806.04812962  energy(sigma->0) =    -1806.04812962
 
 d Force = 0.1777362E-01[-0.534E-01, 0.890E-01]  d Energy = 0.1798489E-01-0.211E-03
 d Force = 0.1564717E+01[ 0.125E+01, 0.188E+01]  d Ewald  = 0.1564766E+01-0.498E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0828


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.556562    1.266721
  FORCE total and by dimension   21.940256    4.413057
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.048130  see above
  kinetic energy EKIN   =        15.799043
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.249086 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2091: real time      0.2158
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135961.26 KBytes
  max/ min on nodes  :       7029.19       4327.77

    ORTHCH:  cpu time      0.2447: real time      0.2461
     LOOP+:  cpu time     10.2034: real time     10.2861


--------------------------------------- Iteration    532(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0634
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.8396: real time      2.8618
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9703: real time      2.9935

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2525588E-01  (-0.3416665E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0412157 magnetization 

  free energy =  -0.180607335546E+04  energy without entropy=  -0.180607335546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      1.0268: real time      1.0344
    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      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4444: real time      1.4547

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1923520E-02  (-0.1980549E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0406377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  0.7645

  free energy =  -0.180607527898E+04  energy without entropy=  -0.180607527898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2340: real time      0.2363
  RMM-DIIS:  cpu time      1.2671: real time      1.2776
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6815: real time      1.6955

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4649989E-03  (-0.4630288E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0403481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945  0.6945

  free energy =  -0.180607574398E+04  energy without entropy=  -0.180607574398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      0.8693: real time      0.8758
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2297: real time      1.2387

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.4115871E-04  (-0.5017251E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0403481 magnetization 

  free energy =  -0.180607578514E+04  energy without entropy=  -0.180607578514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6352: real time      0.6416
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1806.07578514 eV

  energy  without entropy=    -1806.07578514  energy(sigma->0) =    -1806.07578514
 
 d Force = 0.2747115E-01[-0.443E-01, 0.992E-01]  d Energy = 0.2765553E-01-0.184E-03
 d Force = 0.1578978E+01[ 0.126E+01, 0.190E+01]  d Ewald  = 0.1579014E+01-0.361E-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     4.597582    1.264469
  FORCE total and by dimension   21.901252    4.199500
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.075785  see above
  kinetic energy EKIN   =        15.826280
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.249505 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1874: real time      0.2380
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135948.18 KBytes
  max/ min on nodes  :       7029.80       4327.28

    ORTHCH:  cpu time      0.2253: real time      0.2268
     LOOP+:  cpu time      8.7203: real time      8.8406


--------------------------------------- Iteration    533(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7156: real time      2.7354
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8397: real time      2.8603

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3202909E-01  (-0.2333285E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0382372 magnetization 

  free energy =  -0.180610777307E+04  energy without entropy=  -0.180610777307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.1002
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      1.0216: real time      1.0293
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4726: real time      1.4833

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1724934E-02  (-0.1797159E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0401176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.180610949801E+04  energy without entropy=  -0.180610949801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.2344: real time      1.2435
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6475: real time      1.6592

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4607712E-03  (-0.4656652E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0412422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5925
  0.5925  0.5925

  free energy =  -0.180610995878E+04  energy without entropy=  -0.180610995878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.3912: real time      1.4003
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.7535: real time      1.7649

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3087769E-04  (-0.4590018E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0412422 magnetization 

  free energy =  -0.180610998966E+04  energy without entropy=  -0.180610998966E+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      0.5849: real time      0.5881
    FORCOR:  cpu time      0.1011: real time      0.1017
    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  =     -1806.10998966 eV

  energy  without entropy=    -1806.10998966  energy(sigma->0) =    -1806.10998966
 
 d Force = 0.3396165E-01[-0.386E-01, 0.107E+00]  d Energy = 0.3420451E-01-0.243E-03
 d Force = 0.1558789E+01[ 0.124E+01, 0.188E+01]  d Ewald  = 0.1558805E+01-0.160E-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     4.611519    1.261906
  FORCE total and by dimension   21.856847    4.216830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.109990  see above
  kinetic energy EKIN   =        15.860002
  kin. lattice  EKIN_LAT=         0.000000  (temperature  410.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.249988 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.2008: real time      0.2592
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135952.38 KBytes
  max/ min on nodes  :       7027.37       4325.45

    ORTHCH:  cpu time      0.2608: real time      0.2627
     LOOP+:  cpu time      9.1094: real time      9.2592


--------------------------------------- Iteration    534(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0650
    SETDIJ:  cpu time      0.0139: real time      0.0140
     EDDAV:  cpu time      3.0331: real time      3.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0557: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1694: real time      3.1942

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3545538E-01  (-0.2383610E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0416349 magnetization 

  free energy =  -0.180614541416E+04  energy without entropy=  -0.180614541416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   2)  ---------------------------------------


    POTLOK:  cpu time      0.2684: real time      0.2694
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.3103: real time      0.3128
  RMM-DIIS:  cpu time      1.0586: real time      1.0660
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0534: real time      0.0538
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7636: real time      1.7753

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1674941E-02  (-0.1732722E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0401064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4966
  0.4966

  free energy =  -0.180614708910E+04  energy without entropy=  -0.180614708910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2360: real time      0.2376
  RMM-DIIS:  cpu time      1.2294: real time      1.2428
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6490: real time      1.6651

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4243799E-03  (-0.4299371E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0390075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646  0.6646

  free energy =  -0.180614751348E+04  energy without entropy=  -0.180614751348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2333: real time      0.2349
  RMM-DIIS:  cpu time      0.8442: real time      0.8501
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2075: real time      1.2158

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2153132E-04  (-0.4396368E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0390075 magnetization 

  free energy =  -0.180614753501E+04  energy without entropy=  -0.180614753501E+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      0.5892: real time      0.5926
    FORCOR:  cpu time      0.1002: real time      0.1007
    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  =     -1806.14753501 eV

  energy  without entropy=    -1806.14753501  energy(sigma->0) =    -1806.14753501
 
 d Force = 0.3718545E-01[-0.359E-01, 0.110E+00]  d Energy = 0.3754536E-01-0.360E-03
 d Force = 0.1506746E+01[ 0.118E+01, 0.183E+01]  d Ewald  = 0.1506751E+01-0.489E-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     4.568500    1.259074
  FORCE total and by dimension   21.807794    4.176768
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.147535  see above
  kinetic energy EKIN   =        15.896956
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.250579 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1961: real time      0.2033
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135951.85 KBytes
  max/ min on nodes  :       7026.52       4328.19

    ORTHCH:  cpu time      0.2267: real time      0.2280
     LOOP+:  cpu time      9.1477: real time      9.2452


--------------------------------------- Iteration    535(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7733: real time      2.7941
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8964: real time      2.9181

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3582661E-01  (-0.2740212E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0359556 magnetization 

  free energy =  -0.180618334009E+04  energy without entropy=  -0.180618334009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0602
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2439: real time      0.2456
  RMM-DIIS:  cpu time      1.0231: real time      1.0303
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: 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      1.4484: real time      1.4590

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1711172E-02  (-0.1850066E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0385045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6239
  0.6239

  free energy =  -0.180618505126E+04  energy without entropy=  -0.180618505126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.1973: real time      1.2059
    ORTHCH:  cpu time      0.0577: real time      0.0580
       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      1.6105: real time      1.6224

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4222440E-03  (-0.4273766E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0401004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8345
  0.8345  0.8345

  free energy =  -0.180618547351E+04  energy without entropy=  -0.180618547351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8701: real time      0.8761
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2270: real time      1.2354

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.1541783E-04  (-0.5157037E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0401004 magnetization 

  free energy =  -0.180618548892E+04  energy without entropy=  -0.180618548892E+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      0.5969: real time      0.6012
    FORCOR:  cpu time      0.1153: real time      0.1156
    FORHAR:  cpu time      0.0635: real time      0.0637
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.18548892 eV

  energy  without entropy=    -1806.18548892  energy(sigma->0) =    -1806.18548892
 
 d Force = 0.3776174E-01[-0.356E-01, 0.111E+00]  d Energy = 0.3795391E-01-0.192E-03
 d Force = 0.1427496E+01[ 0.110E+01, 0.176E+01]  d Ewald  = 0.1427485E+01 0.108E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0865


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.463276    1.256267
  FORCE total and by dimension   21.759184    4.076202
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.185489  see above
  kinetic energy EKIN   =        15.934508
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.250981 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2453: real time      0.2556
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135945.68 KBytes
  max/ min on nodes  :       7023.86       4328.48

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.6233: real time      8.7056


--------------------------------------- Iteration    536(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8539: real time      2.8764
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9760: real time      2.9993

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3393726E-01  (-0.1988886E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0393595 magnetization 

  free energy =  -0.180621941077E+04  energy without entropy=  -0.180621941077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2312: real time      0.2329
  RMM-DIIS:  cpu time      1.0175: real time      1.0245
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4288: real time      1.4386

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1714605E-02  (-0.1801690E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0382613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6279
  0.6279

  free energy =  -0.180622112537E+04  energy without entropy=  -0.180622112537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2330
  RMM-DIIS:  cpu time      1.2015: real time      1.2103
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6113: real time      1.6249

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4462077E-03  (-0.4542539E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0375795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599  0.6599

  free energy =  -0.180622157158E+04  energy without entropy=  -0.180622157158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.8557: real time      0.8620
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2145: real time      1.2232

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.2554161E-04  (-0.4633165E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0375795 magnetization 

  free energy =  -0.180622159712E+04  energy without entropy=  -0.180622159712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0386: real time      0.0388
    FORNL :  cpu time      0.6089: real time      0.6127
    FORCOR:  cpu time      0.1191: real time      0.1201
    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  =     -1806.22159712 eV

  energy  without entropy=    -1806.22159712  energy(sigma->0) =    -1806.22159712
 
 d Force = 0.3594183E-01[-0.379E-01, 0.110E+00]  d Energy = 0.3610820E-01-0.166E-03
 d Force = 0.1326770E+01[ 0.995E+00, 0.166E+01]  d Ewald  = 0.1326743E+01 0.273E-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     4.300748    1.253719
  FORCE total and by dimension   21.715052    3.918201
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.221597  see above
  kinetic energy EKIN   =        15.970277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.251320 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1935: real time      0.2010
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135949.89 KBytes
  max/ min on nodes  :       7020.59       4329.41

    ORTHCH:  cpu time      0.2235: real time      0.2252
     LOOP+:  cpu time      8.6196: real time      8.6942


--------------------------------------- Iteration    537(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7940: real time      2.8156
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9175: real time      2.9399

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3005072E-01  (-0.2645920E-02)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.0353198 magnetization 

  free energy =  -0.180625162230E+04  energy without entropy=  -0.180625162230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0816
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0174: real time      1.0248
    ORTHCH:  cpu time      0.0559: real time      0.0565
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4473: real time      1.4575

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1777502E-02  (-0.1828975E-02)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.0374912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.6251

  free energy =  -0.180625339980E+04  energy without entropy=  -0.180625339980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2596: real time      1.2710
    ORTHCH:  cpu time      0.0641: real time      0.0646
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0665: real time      0.0670
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6932: real time      1.7076

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4508774E-03  (-0.4524926E-03)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.0388317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5717
  0.5717  0.5717

  free energy =  -0.180625385068E+04  energy without entropy=  -0.180625385068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0654
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2748: real time      0.2767
  RMM-DIIS:  cpu time      0.9443: real time      0.9579
    ORTHCH:  cpu time      0.0603: real time      0.0606
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3592: real time      1.3757

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.3478638E-04  (-0.4510214E-04)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.0388317 magnetization 

  free energy =  -0.180625388547E+04  energy without entropy=  -0.180625388547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0613: real time      0.0616
    FORLOC:  cpu time      0.0442: real time      0.0444
    FORNL :  cpu time      0.6538: real time      0.6578
    FORCOR:  cpu time      0.1092: real time      0.1097
    FORHAR:  cpu time      0.0554: 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  =     -1806.25388547 eV

  energy  without entropy=    -1806.25388547  energy(sigma->0) =    -1806.25388547
 
 d Force = 0.3206483E-01[-0.419E-01, 0.106E+00]  d Energy = 0.3228835E-01-0.224E-03
 d Force = 0.1210853E+01[ 0.878E+00, 0.154E+01]  d Ewald  = 0.1210813E+01 0.399E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0803: 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     4.086533    1.251428
  FORCE total and by dimension   21.675377    3.708915
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.253885  see above
  kinetic energy EKIN   =        16.002211
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.251674 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2037: real time      0.2124
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135945.62 KBytes
  max/ min on nodes  :       7018.79       4328.12

    ORTHCH:  cpu time      0.2564: real time      0.2581
     LOOP+:  cpu time      8.9141: real time      8.9978


--------------------------------------- Iteration    538(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0775
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.8566: real time      2.8777
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9986: real time      3.0207

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2507947E-01  (-0.2617456E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.0399568 magnetization 

  free energy =  -0.180627893015E+04  energy without entropy=  -0.180627893015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      1.0219: real time      1.0296
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4385: real time      1.4488

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1704564E-02  (-0.1805309E-02)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.0379104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6192

  free energy =  -0.180628063471E+04  energy without entropy=  -0.180628063471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.2671: real time      1.2760
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6804: real time      1.6917

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4081189E-03  (-0.4124592E-03)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.0365411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6450
  0.6450  0.6450

  free energy =  -0.180628104283E+04  energy without entropy=  -0.180628104283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2354: real time      0.2375
  RMM-DIIS:  cpu time      0.8536: real time      0.8594
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2162: real time      1.2249

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2463502E-04  (-0.4588034E-04)
 number of electron    1200.0000042 magnetization 
 augmentation part      -32.0365411 magnetization 

  free energy =  -0.180628106747E+04  energy without entropy=  -0.180628106747E+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      0.5805: real time      0.5840
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.28106747 eV

  energy  without entropy=    -1806.28106747  energy(sigma->0) =    -1806.28106747
 
 d Force = 0.2693368E-01[-0.471E-01, 0.101E+00]  d Energy = 0.2718200E-01-0.248E-03
 d Force = 0.1086402E+01[ 0.754E+00, 0.142E+01]  d Ewald  = 0.1086351E+01 0.507E-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     3.824230    1.249330
  FORCE total and by dimension   21.639027    3.451278
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.281067  see above
  kinetic energy EKIN   =        16.029053
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.252015 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1940: real time      0.2015
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135956.36 KBytes
  max/ min on nodes  :       7021.76       4330.37

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.6787: real time      8.7492


--------------------------------------- Iteration    539(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7311: real time      2.7505
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8553: real time      2.8755

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1947972E-01  (-0.2017545E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0329241 magnetization 

  free energy =  -0.180630052255E+04  energy without entropy=  -0.180630052255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2878: real time      0.2893
  RMM-DIIS:  cpu time      1.0195: real time      1.0265
    ORTHCH:  cpu time      0.0570: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4882: real time      1.4980

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1647524E-02  (-0.1746508E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0359919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5922
  0.5922

  free energy =  -0.180630217008E+04  energy without entropy=  -0.180630217008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.2590: real time      1.2693
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6705: real time      1.6833

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4204747E-03  (-0.4256015E-03)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0380138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  0.7066  0.7066

  free energy =  -0.180630259055E+04  energy without entropy=  -0.180630259055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      0.8404: real time      0.8463
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1989: real time      1.2070

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2133229E-04  (-0.4507614E-04)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0380138 magnetization 

  free energy =  -0.180630261188E+04  energy without entropy=  -0.180630261188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5879: real time      0.5912
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1806.30261188 eV

  energy  without entropy=    -1806.30261188  energy(sigma->0) =    -1806.30261188
 
 d Force = 0.2130376E-01[-0.525E-01, 0.951E-01]  d Energy = 0.2154442E-01-0.241E-03
 d Force = 0.9593133E+00[ 0.629E+00, 0.129E+01]  d Ewald  = 0.9592622E+00 0.511E-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     3.722863    1.247433
  FORCE total and by dimension   21.606179    3.443358
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.302612  see above
  kinetic energy EKIN   =        16.050303
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.252308 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1870: real time      0.2329
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135962.85 KBytes
  max/ min on nodes  :       7019.91       4328.14

    ORTHCH:  cpu time      0.2240: real time      0.2256
     LOOP+:  cpu time      8.5567: real time      8.6639


--------------------------------------- Iteration    540(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.0327: real time      3.0564
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0573: real time      0.0577
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1645: real time      3.1891

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1387405E-01  (-0.2177973E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0387407 magnetization 

  free energy =  -0.180631646460E+04  energy without entropy=  -0.180631646460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1045: real time      0.1053
    SETDIJ:  cpu time      0.0202: real time      0.0203
    EDDIAG:  cpu time      0.2471: real time      0.2488
  RMM-DIIS:  cpu time      1.0654: real time      1.0727
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5504: real time      1.5609

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1737329E-02  (-0.1854114E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0366315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6278
  0.6278

  free energy =  -0.180631820193E+04  energy without entropy=  -0.180631820193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2371: real time      0.2386
  RMM-DIIS:  cpu time      1.2323: real time      1.2425
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6505: real time      1.6635

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4467876E-03  (-0.4522101E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0352880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7196
  0.7196  0.7196

  free energy =  -0.180631864872E+04  energy without entropy=  -0.180631864872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      0.8342: real time      0.8404
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1959: real time      1.2044

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.1845168E-04  (-0.4772108E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0352880 magnetization 

  free energy =  -0.180631866717E+04  energy without entropy=  -0.180631866717E+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      0.5833: real time      0.5868
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1806.31866717 eV

  energy  without entropy=    -1806.31866717  energy(sigma->0) =    -1806.31866717
 
 d Force = 0.1586033E-01[-0.576E-01, 0.893E-01]  d Energy = 0.1605529E-01-0.195E-03
 d Force = 0.8346934E+00[ 0.506E+00, 0.116E+01]  d Ewald  = 0.8346417E+00 0.517E-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     3.803550    1.245877
  FORCE total and by dimension   21.579217    3.570353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.318667  see above
  kinetic energy EKIN   =        16.066143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.252524 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   412.520
 mean temperature <T/S>/<1/S>  :   412.520

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1938: real time      0.2572
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135951.12 KBytes
  max/ min on nodes  :       7018.88       4329.58

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.9071: real time      9.0366


--------------------------------------- Iteration    541(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8701: real time      2.8905
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9935: real time      3.0148

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9075640E-02  (-0.2672574E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0324388 magnetization 

  free energy =  -0.180632772436E+04  energy without entropy=  -0.180632772436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0898
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      1.0661: real time      1.0733
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5043: real time      1.5142

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1752894E-02  (-0.1832979E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0351563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6141
  0.6141

  free energy =  -0.180632947725E+04  energy without entropy=  -0.180632947725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2066: real time      1.2152
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6282

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4065012E-03  (-0.4094217E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0368849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.6806  0.6806

  free energy =  -0.180632988375E+04  energy without entropy=  -0.180632988375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.8416: real time      0.8481
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1980: real time      1.2068

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2692099E-04  (-0.4718825E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0368849 magnetization 

  free energy =  -0.180632991068E+04  energy without entropy=  -0.180632991068E+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      0.5903: real time      0.5936
    FORCOR:  cpu time      0.1005: real time      0.1011
    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  =     -1806.32991068 eV

  energy  without entropy=    -1806.32991068  energy(sigma->0) =    -1806.32991068
 
 d Force = 0.1106190E-01[-0.619E-01, 0.840E-01]  d Energy = 0.1124350E-01-0.182E-03
 d Force = 0.7162591E+00[ 0.391E+00, 0.104E+01]  d Ewald  = 0.7162196E+00 0.395E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     3.903403    1.244472
  FORCE total and by dimension   21.554891    3.659018
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.329911  see above
  kinetic energy EKIN   =        16.077205
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.252706 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1868: real time      0.2306
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135953.37 KBytes
  max/ min on nodes  :       7017.15       4334.07

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6573: real time      8.7759


--------------------------------------- Iteration    542(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0702: real time      0.0707
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.8483: real time      2.8700
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9852: real time      3.0078

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5237590E-02  (-0.2190988E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0380245 magnetization 

  free energy =  -0.180633512134E+04  energy without entropy=  -0.180633512134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0625
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0170: real time      1.0247
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1685202E-02  (-0.1778571E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0356478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  0.6062

  free energy =  -0.180633680655E+04  energy without entropy=  -0.180633680655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2311
  RMM-DIIS:  cpu time      1.3236: real time      1.3339
    ORTHCH:  cpu time      0.0607: real time      0.0611
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0606: real time      0.0610
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7479: real time      1.7615

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4401642E-03  (-0.4473059E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0341109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6331
  0.6331  0.6331

  free energy =  -0.180633724671E+04  energy without entropy=  -0.180633724671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1028: real time      0.1034
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2556: real time      0.2575
  RMM-DIIS:  cpu time      0.8855: real time      0.8918
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3170: real time      1.3262

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.2065701E-04  (-0.4444453E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0341109 magnetization 

  free energy =  -0.180633726737E+04  energy without entropy=  -0.180633726737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0560: real time      0.0563
    FORLOC:  cpu time      0.0419: real time      0.0420
    FORNL :  cpu time      0.6245: real time      0.6284
    FORCOR:  cpu time      0.1050: real time      0.1054
    FORHAR:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.33726737 eV

  energy  without entropy=    -1806.33726737  energy(sigma->0) =    -1806.33726737
 
 d Force = 0.7171130E-02[-0.654E-01, 0.797E-01]  d Energy = 0.7356692E-02-0.186E-03
 d Force = 0.6058614E+00[ 0.283E+00, 0.929E+00]  d Ewald  = 0.6058480E+00 0.134E-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     4.000653    1.242735
  FORCE total and by dimension   21.524798    3.706798
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.337267  see above
  kinetic energy EKIN   =        16.084371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.252897 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1906: real time      0.2420
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135952.21 KBytes
  max/ min on nodes  :       7017.55       4333.42

    ORTHCH:  cpu time      0.2835: real time      0.2852
     LOOP+:  cpu time      8.9439: real time      9.0770


--------------------------------------- Iteration    543(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0226: real time      0.0227
     EDDAV:  cpu time      2.7667: real time      2.7864
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9011: real time      2.9218

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2187702E-02  (-0.2687509E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0308778 magnetization 

  free energy =  -0.180633943441E+04  energy without entropy=  -0.180633943441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0234: real time      1.0312
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4486

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1729628E-02  (-0.1842998E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0338827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6060

  free energy =  -0.180634116404E+04  energy without entropy=  -0.180634116404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2342
  RMM-DIIS:  cpu time      1.1942: real time      1.2064
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6078: real time      1.6228

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4115525E-03  (-0.4150885E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0357674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6963
  0.6963  0.6963

  free energy =  -0.180634157559E+04  energy without entropy=  -0.180634157559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1103: real time      0.1109
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      0.8447: real time      0.8510
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2591: real time      1.2680

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2015801E-04  (-0.4771677E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0357674 magnetization 

  free energy =  -0.180634159575E+04  energy without entropy=  -0.180634159575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5859: real time      0.5893
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1806.34159575 eV

  energy  without entropy=    -1806.34159575  energy(sigma->0) =    -1806.34159575
 
 d Force = 0.4054653E-02[-0.681E-01, 0.762E-01]  d Energy = 0.4328383E-02-0.274E-03
 d Force = 0.5035690E+00[ 0.183E+00, 0.824E+00]  d Ewald  = 0.5035775E+00-0.846E-05


--------------------------------------------------------------------------------------------------------


    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     4.215993    1.240352
  FORCE total and by dimension   21.483518    3.718531
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.341596  see above
  kinetic energy EKIN   =        16.088398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.253197 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1866: real time      0.2357
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135945.89 KBytes
  max/ min on nodes  :       7012.22       4333.15

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.5475: real time      8.6799


--------------------------------------- Iteration    544(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7729: real time      2.7932
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0644: real time      0.0646
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9116: real time      2.9328

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5323848E-03  (-0.2109860E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0376217 magnetization 

  free energy =  -0.180634104321E+04  energy without entropy=  -0.180634104321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0916
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0176: real time      1.0259
    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      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4600: real time      1.4708

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1608657E-02  (-0.1755237E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0347786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.180634265187E+04  energy without entropy=  -0.180634265187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2343: real time      0.2359
  RMM-DIIS:  cpu time      1.2401: real time      1.2520
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6560: real time      1.6706

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4692444E-03  (-0.4781759E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0328951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166  0.7166

  free energy =  -0.180634312111E+04  energy without entropy=  -0.180634312111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.8658: real time      0.8789
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2222: real time      1.2377

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.1446102E-04  (-0.4873615E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0328951 magnetization 

  free energy =  -0.180634313557E+04  energy without entropy=  -0.180634313557E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0486: real time      0.0489
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5863
    FORCOR:  cpu time      0.1023: real time      0.1027
    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  =     -1806.34313557 eV

  energy  without entropy=    -1806.34313557  energy(sigma->0) =    -1806.34313557
 
 d Force = 0.1310542E-02[-0.706E-01, 0.732E-01]  d Energy = 0.1539819E-02-0.229E-03
 d Force = 0.4078708E+00[ 0.894E-01, 0.726E+00]  d Ewald  = 0.4079146E+00-0.438E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     4.317913    1.237137
  FORCE total and by dimension   21.427848    3.699630
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.343136  see above
  kinetic energy EKIN   =        16.089643
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.253492 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1932: real time      0.2029
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135931.17 KBytes
  max/ min on nodes  :       7012.27       4332.86

    ORTHCH:  cpu time      0.2255: real time      0.2269
     LOOP+:  cpu time      8.5954: real time      8.7050


--------------------------------------- Iteration    545(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7361: real time      2.7570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8592: real time      2.8809

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3904054E-02  (-0.3430006E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0291712 magnetization 

  free energy =  -0.180633921706E+04  energy without entropy=  -0.180633921706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.0730: real time      1.0807
    ORTHCH:  cpu time      0.0560: real time      0.0563
       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      1.4867: real time      1.4969

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1800233E-02  (-0.1946678E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0321704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654

  free energy =  -0.180634101729E+04  energy without entropy=  -0.180634101729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2337: real time      0.2360
  RMM-DIIS:  cpu time      1.2102: real time      1.2202
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6235: real time      1.6368

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4485625E-03  (-0.4512101E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0342007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7372
  0.7372  0.7372

  free energy =  -0.180634146585E+04  energy without entropy=  -0.180634146585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      0.8597: real time      0.8660
    ORTHCH:  cpu time      0.0563: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2205: real time      1.2296

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.2110111E-04  (-0.5185086E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0342007 magnetization 

  free energy =  -0.180634148695E+04  energy without entropy=  -0.180634148695E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5866: real time      0.5900
    FORCOR:  cpu time      0.1013: real time      0.1018
    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  =     -1806.34148695 eV

  energy  without entropy=    -1806.34148695  energy(sigma->0) =    -1806.34148695
 
 d Force =-0.1896923E-02[-0.740E-01, 0.702E-01]  d Energy =-0.1648618E-02-0.248E-03
 d Force = 0.3160782E+00[-0.159E-02, 0.634E+00]  d Ewald  = 0.3161501E+00-0.719E-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     4.300021    1.232980
  FORCE total and by dimension   21.355847    3.650427
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.341487  see above
  kinetic energy EKIN   =        16.087639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.253848 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1869: real time      0.2278
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135934.32 KBytes
  max/ min on nodes  :       7013.71       4333.50

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.5343: real time      8.6399


--------------------------------------- Iteration    546(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8483: real time      2.8690
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9719: real time      2.9933

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.8464193E-02  (-0.2367897E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0351542 magnetization 

  free energy =  -0.180633300166E+04  energy without entropy=  -0.180633300166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2318: real time      0.2337
  RMM-DIIS:  cpu time      1.1535: real time      1.1629
    ORTHCH:  cpu time      0.0624: real time      0.0628
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0648: real time      0.0652
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5875: real time      1.6001

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1675839E-02  (-0.1803252E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0331793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  0.6567

  free energy =  -0.180633467750E+04  energy without entropy=  -0.180633467750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2670: real time      0.2688
  RMM-DIIS:  cpu time      1.3344: real time      1.3527
    ORTHCH:  cpu time      0.0614: real time      0.0617
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8027: real time      1.8241

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4565761E-03  (-0.4566638E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0317561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905  0.6905

  free energy =  -0.180633513407E+04  energy without entropy=  -0.180633513407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2504: real time      0.2521
  RMM-DIIS:  cpu time      0.8673: real time      0.8736
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2513: real time      1.2603

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2152968E-04  (-0.4645997E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0317561 magnetization 

  free energy =  -0.180633515560E+04  energy without entropy=  -0.180633515560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0546
    FORLOC:  cpu time      0.0405: real time      0.0406
    FORNL :  cpu time      0.6082: real time      0.6118
    FORCOR:  cpu time      0.1018: real time      0.1023
    FORHAR:  cpu time      0.0515: 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  =     -1806.33515560 eV

  energy  without entropy=    -1806.33515560  energy(sigma->0) =    -1806.33515560
 
 d Force =-0.6566928E-02[-0.791E-01, 0.660E-01]  d Energy =-0.6331349E-02-0.236E-03
 d Force = 0.2251232E+00[-0.926E-01, 0.543E+00]  d Ewald  = 0.2252276E+00-0.104E-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     4.167402    1.228398
  FORCE total and by dimension   21.276479    3.576573
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.335156  see above
  kinetic energy EKIN   =        16.080935
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.254221 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1957: real time      0.2030
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135943.82 KBytes
  max/ min on nodes  :       7015.66       4336.31

    ORTHCH:  cpu time      0.2294: real time      0.2308
     LOOP+:  cpu time      9.0013: real time      9.1154


--------------------------------------- Iteration    547(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7847: real time      2.8046
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9107: real time      2.9316

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1544302E-01  (-0.2554142E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0287371 magnetization 

  free energy =  -0.180631969106E+04  energy without entropy=  -0.180631969106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0924
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0259: real time      1.0329
    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      1.4692: real time      1.4789

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1950551E-02  (-0.2081089E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0312125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.180632164161E+04  energy without entropy=  -0.180632164161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2095: real time      1.2181
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6216: real time      1.6327

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5564939E-03  (-0.5560331E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0327689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681  0.6681

  free energy =  -0.180632219810E+04  energy without entropy=  -0.180632219810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   4)  ---------------------------------------


    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      0.2333
  RMM-DIIS:  cpu time      0.8941: real time      0.9001
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2536: real time      1.2622

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2893793E-04  (-0.5473892E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0327689 magnetization 

  free energy =  -0.180632222704E+04  energy without entropy=  -0.180632222704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6329: real time      0.6371
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1806.32222704 eV

  energy  without entropy=    -1806.32222704  energy(sigma->0) =    -1806.32222704
 
 d Force =-0.1325833E-01[-0.863E-01, 0.597E-01]  d Energy =-0.1292856E-01-0.330E-03
 d Force = 0.1326546E+00[-0.186E+00, 0.451E+00]  d Ewald  = 0.1327860E+00-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     3.931202    1.223962
  FORCE total and by dimension   21.199645    3.479652
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0345

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.322227  see above
  kinetic energy EKIN   =        16.067531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.254696 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2162: real time      0.2467
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135944.69 KBytes
  max/ min on nodes  :       7015.83       4335.06

    ORTHCH:  cpu time      0.2444: real time      0.2457
     LOOP+:  cpu time      8.6928: real time      8.8216


--------------------------------------- Iteration    548(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.4700: real time      3.4919
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.5938: real time      3.6166

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2395283E-01  (-0.2544529E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0335724 magnetization 

  free energy =  -0.180629824527E+04  energy without entropy=  -0.180629824527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0902
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0173: real time      1.0256
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4581: real time      1.4689

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1638300E-02  (-0.1769186E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0319664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.180629988357E+04  energy without entropy=  -0.180629988357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.2100: real time      1.2193
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.6224: real time      1.6341

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4389785E-03  (-0.4430278E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0307016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282  0.7282

  free energy =  -0.180630032255E+04  energy without entropy=  -0.180630032255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2423: real time      0.2439
  RMM-DIIS:  cpu time      0.9221: real time      0.9284
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2911: real time      1.2998

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.1815860E-04  (-0.4801228E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0307016 magnetization 

  free energy =  -0.180630034070E+04  energy without entropy=  -0.180630034070E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0381: real time      0.0386
    FORNL :  cpu time      0.5876: real time      0.5911
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.30034070 eV

  energy  without entropy=    -1806.30034070  energy(sigma->0) =    -1806.30034070
 
 d Force =-0.2216782E-01[-0.958E-01, 0.514E-01]  d Energy =-0.2188634E-01-0.281E-03
 d Force = 0.3769310E-01[-0.282E+00, 0.357E+00]  d Ewald  = 0.3784273E-01-0.150E-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     3.675592    1.220327
  FORCE total and by dimension   21.136689    3.366327
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.300341  see above
  kinetic energy EKIN   =        16.045238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.255103 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1957: real time      0.2024
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135954.64 KBytes
  max/ min on nodes  :       7018.78       4334.63

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.3160: real time      9.3875


--------------------------------------- Iteration    549(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7304: real time      2.7496
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8536: real time      2.8737

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3485308E-01  (-0.2331658E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0279890 magnetization 

  free energy =  -0.180626546947E+04  energy without entropy=  -0.180626546947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0618
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2325: real time      0.2344
  RMM-DIIS:  cpu time      1.0742: real time      1.0822
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4895: real time      1.5011

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1647968E-02  (-0.1782223E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0301492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6634
  0.6634

  free energy =  -0.180626711744E+04  energy without entropy=  -0.180626711744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.2039: real time      1.2128
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6162: real time      1.6275

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4363893E-03  (-0.4398176E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0315660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7205
  0.7205  0.7205

  free energy =  -0.180626755383E+04  energy without entropy=  -0.180626755383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8808: real time      0.8902
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2382: real time      1.2499

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2023218E-04  (-0.4804858E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0315660 magnetization 

  free energy =  -0.180626757406E+04  energy without entropy=  -0.180626757406E+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      0.5887: real time      0.5921
    FORCOR:  cpu time      0.1013: real time      0.1020
    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  =     -1806.26757406 eV

  energy  without entropy=    -1806.26757406  energy(sigma->0) =    -1806.26757406
 
 d Force =-0.3308106E-01[-0.107E+00, 0.409E-01]  d Energy =-0.3276665E-01-0.314E-03
 d Force =-0.5875857E-01[-0.379E+00, 0.261E+00]  d Ewald  =-0.5860063E-01-0.158E-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     3.546788    1.218220
  FORCE total and by dimension   21.100193    3.233237
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.267574  see above
  kinetic energy EKIN   =        16.012083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.255491 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2048: real time      0.2580
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135948.74 KBytes
  max/ min on nodes  :       7020.98       4334.66

    ORTHCH:  cpu time      0.2648: real time      0.2669
     LOOP+:  cpu time      8.6079: real time      8.7281


--------------------------------------- Iteration    550(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0661
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time      3.1248: real time      3.1503
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0597: real time      0.0601
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2657: real time      3.2928

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4749825E-01  (-0.2090429E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0319892 magnetization 

  free energy =  -0.180622005558E+04  energy without entropy=  -0.180622005558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2503: real time      0.2520
  RMM-DIIS:  cpu time      1.1544: real time      1.1699
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5915: real time      1.6098

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1793781E-02  (-0.1887909E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0307625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6189
  0.6189

  free energy =  -0.180622184936E+04  energy without entropy=  -0.180622184936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2398: real time      0.2413
  RMM-DIIS:  cpu time      1.2349: real time      1.2440
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6572: real time      1.6691

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4970564E-03  (-0.5017859E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0298778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6481
  0.6481  0.6481

  free energy =  -0.180622234642E+04  energy without entropy=  -0.180622234642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2353: real time      0.2368
  RMM-DIIS:  cpu time      0.8628: real time      0.8692
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2267: real time      1.2354

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.2578331E-04  (-0.4900076E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0298778 magnetization 

  free energy =  -0.180622237220E+04  energy without entropy=  -0.180622237220E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5843: real time      0.5925
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1806.22237220 eV

  energy  without entropy=    -1806.22237220  energy(sigma->0) =    -1806.22237220
 
 d Force =-0.4547918E-01[-0.120E+00, 0.290E-01]  d Energy =-0.4520186E-01-0.277E-03
 d Force =-0.1536145E+00[-0.474E+00, 0.166E+00]  d Ewald  =-0.1534660E+00-0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     3.600852    1.218007
  FORCE total and by dimension   21.096493    3.087709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.222372  see above
  kinetic energy EKIN   =        15.966608
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.255765 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   415.534
 mean temperature <T/S>/<1/S>  :   415.534

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1977: real time      0.2279
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135940.42 KBytes
  max/ min on nodes  :       7015.80       4331.80

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      9.0929: real time      9.2293


--------------------------------------- Iteration    551(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9006: real time      2.9207
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0228: real time      3.0439

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6007995E-01  (-0.2592408E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0279153 magnetization 

  free energy =  -0.180616226646E+04  energy without entropy=  -0.180616226646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0810
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.0359: real time      1.0434
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4747: real time      1.4850

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1783201E-02  (-0.1891115E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0298366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6210
  0.6210

  free energy =  -0.180616404967E+04  energy without entropy=  -0.180616404967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.2108: real time      1.2195
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6207: real time      1.6322

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4691984E-03  (-0.4721252E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0310550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6710
  0.6710  0.6710

  free energy =  -0.180616451886E+04  energy without entropy=  -0.180616451886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0643
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      0.8583: real time      0.8644
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2220: real time      1.2340

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2173582E-04  (-0.4835461E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0310550 magnetization 

  free energy =  -0.180616454060E+04  energy without entropy=  -0.180616454060E+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      0.5864: real time      0.5898
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1806.16454060 eV

  energy  without entropy=    -1806.16454060  energy(sigma->0) =    -1806.16454060
 
 d Force =-0.5812256E-01[-0.132E+00, 0.162E-01]  d Energy =-0.5783160E-01-0.291E-03
 d Force =-0.2418432E+00[-0.561E+00, 0.770E-01]  d Ewald  =-0.2417081E+00-0.135E-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     3.638941    1.219877
  FORCE total and by dimension   21.128893    2.931406
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.164541  see above
  kinetic energy EKIN   =        15.908578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.255963 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1958: real time      0.2030
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135937.30 KBytes
  max/ min on nodes  :       7016.09       4330.56

    ORTHCH:  cpu time      0.2236: real time      0.2251
     LOOP+:  cpu time      8.6912: real time      8.7645


--------------------------------------- Iteration    552(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8495: real time      2.8708
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9719: real time      2.9940

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7102479E-01  (-0.2168250E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0321927 magnetization 

  free energy =  -0.180609349408E+04  energy without entropy=  -0.180609349408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0159: real time      1.0232
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4306: real time      1.4405

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1731679E-02  (-0.1863931E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0308027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  0.6078

  free energy =  -0.180609522575E+04  energy without entropy=  -0.180609522575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2334: real time      0.2350
  RMM-DIIS:  cpu time      1.1984: real time      1.2084
    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      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6126: real time      1.6253

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4347078E-03  (-0.4403277E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0298330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7093
  0.7093  0.7093

  free energy =  -0.180609566046E+04  energy without entropy=  -0.180609566046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.8687: real time      0.8752
    ORTHCH:  cpu time      0.0638: real time      0.0642
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2363: real time      1.2452

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.1572054E-04  (-0.4918592E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0298330 magnetization 

  free energy =  -0.180609567618E+04  energy without entropy=  -0.180609567618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0666: real time      0.0668
    FORLOC:  cpu time      0.0581: real time      0.0582
    FORNL :  cpu time      0.5885: real time      0.5919
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1806.09567618 eV

  energy  without entropy=    -1806.09567618  energy(sigma->0) =    -1806.09567618
 
 d Force =-0.6916472E-01[-0.143E+00, 0.447E-02]  d Energy =-0.6886442E-01-0.300E-03
 d Force =-0.3171199E+00[-0.634E+00,-0.660E-03]  d Ewald  =-0.3170004E+00-0.119E-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     3.656412    1.224041
  FORCE total and by dimension   21.201019    2.855123
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.095676  see above
  kinetic energy EKIN   =        15.839599
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.256077 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1875: real time      0.2289
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135941.48 KBytes
  max/ min on nodes  :       7018.63       4328.55

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.6312: real time      8.7378


--------------------------------------- Iteration    553(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.1410: real time      3.1649
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0577: real time      0.0581
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2723: real time      3.2970

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7881795E-01  (-0.1439667E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0279322 magnetization 

  free energy =  -0.180601684251E+04  energy without entropy=  -0.180601684251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2480: real time      0.2497
  RMM-DIIS:  cpu time      1.0667: real time      1.0740
    ORTHCH:  cpu time      0.0577: real time      0.0589
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0544: real time      0.0548
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5028: real time      1.5140

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1597133E-02  (-0.1732274E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0299196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6150
  0.6150

  free energy =  -0.180601843965E+04  energy without entropy=  -0.180601843965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2369: real time      0.2384
  RMM-DIIS:  cpu time      1.2407: real time      1.2505
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.6602: real time      1.6726

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4658724E-03  (-0.4745752E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0313112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7120
  0.7120  0.7120

  free energy =  -0.180601890552E+04  energy without entropy=  -0.180601890552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2338: real time      0.2352
  RMM-DIIS:  cpu time      0.8886: real time      0.8990
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2510: real time      1.2636

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.1331272E-04  (-0.4694835E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.0313112 magnetization 

  free energy =  -0.180601891883E+04  energy without entropy=  -0.180601891883E+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      0.5871: real time      0.5905
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.01891883 eV

  energy  without entropy=    -1806.01891883  energy(sigma->0) =    -1806.01891883
 
 d Force =-0.7712191E-01[-0.150E+00,-0.443E-02]  d Energy =-0.7675735E-01-0.365E-03
 d Force =-0.3727139E+00[-0.686E+00,-0.599E-01]  d Ewald  =-0.3726034E+00-0.110E-03


--------------------------------------------------------------------------------------------------------


    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     3.782667    1.229820
  FORCE total and by dimension   21.301102    3.148330
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.018919  see above
  kinetic energy EKIN   =        15.762744
  kin. lattice  EKIN_LAT=         0.000000  (temperature  407.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.256175 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1946: real time      0.2018
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135946.05 KBytes
  max/ min on nodes  :       7018.14       4327.99

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      9.0395: real time      9.1407


--------------------------------------- Iteration    554(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7619: real time      2.7815
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8864: real time      2.9070

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.8273968E-01  (-0.2447891E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0326335 magnetization 

  free energy =  -0.180593616584E+04  energy without entropy=  -0.180593616584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0817
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0217: real time      1.0291
    ORTHCH:  cpu time      0.0579: real time      0.0581
       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      1.4581: real time      1.4681

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1719776E-02  (-0.1859939E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0312986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  0.6535

  free energy =  -0.180593788562E+04  energy without entropy=  -0.180593788562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.2379: real time      1.2477
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0154: real time      0.0154
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6642: real time      1.6765

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4353788E-03  (-0.4401132E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0303235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7377
  0.7377  0.7377

  free energy =  -0.180593832100E+04  energy without entropy=  -0.180593832100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2345: real time      0.2364
  RMM-DIIS:  cpu time      0.8739: real time      0.8806
    ORTHCH:  cpu time      0.0590: real time      0.0596
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2392: real time      1.2490

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.1487019E-04  (-0.4925894E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0303235 magnetization 

  free energy =  -0.180593833587E+04  energy without entropy=  -0.180593833587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6440: real time      0.6479
    FORCOR:  cpu time      0.1022: 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  =     -1805.93833587 eV

  energy  without entropy=    -1805.93833587  energy(sigma->0) =    -1805.93833587
 
 d Force =-0.8090385E-01[-0.152E+00,-0.932E-02]  d Energy =-0.8058297E-01-0.321E-03
 d Force =-0.4024479E+00[-0.711E+00,-0.944E-01]  d Ewald  =-0.4023429E+00-0.105E-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     4.055833    1.236651
  FORCE total and by dimension   21.419416    3.411765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.938336  see above
  kinetic energy EKIN   =        15.682162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.256173 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1950: real time      0.2014
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135933.21 KBytes
  max/ min on nodes  :       7017.48       4324.09

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.6581: real time      8.7290


--------------------------------------- Iteration    555(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7542: real time      2.7753
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8773: real time      2.8992

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.8130330E-01  (-0.2109608E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0295627 magnetization 

  free energy =  -0.180585701770E+04  energy without entropy=  -0.180585701770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0883
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2312: real time      0.2329
  RMM-DIIS:  cpu time      1.0224: real time      1.0299
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0753: real time      0.0756
    MIXING:  cpu time      0.0057: real time      0.0057
    --------------------------------------------
      LOOP:  cpu time      1.4923: real time      1.5028

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1568752E-02  (-0.1672415E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0307970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570

  free energy =  -0.180585858645E+04  energy without entropy=  -0.180585858645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2515: real time      0.2532
  RMM-DIIS:  cpu time      1.2051: real time      1.2145
    ORTHCH:  cpu time      0.0571: real time      0.0575
       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      1.6406: real time      1.6529

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3931222E-03  (-0.3965384E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0316404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6880
  0.6880  0.6880

  free energy =  -0.180585897957E+04  energy without entropy=  -0.180585897957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      0.8573: real time      0.8636
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2176: real time      1.2264

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2048752E-04  (-0.4320314E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0316404 magnetization 

  free energy =  -0.180585900006E+04  energy without entropy=  -0.180585900006E+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      0.5870: real time      0.5903
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1805.85900006 eV

  energy  without entropy=    -1805.85900006  energy(sigma->0) =    -1805.85900006
 
 d Force =-0.7961487E-01[-0.150E+00,-0.942E-02]  d Energy =-0.7933581E-01-0.279E-03
 d Force =-0.4015678E+00[-0.704E+00,-0.988E-01]  d Ewald  =-0.4014681E+00-0.998E-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     4.283717    1.243522
  FORCE total and by dimension   21.538430    3.632150
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.859000  see above
  kinetic energy EKIN   =        15.602889
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.256111 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1860: real time      0.2314
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135923.74 KBytes
  max/ min on nodes  :       7016.57       4319.99

    ORTHCH:  cpu time      0.2268: real time      0.2283
     LOOP+:  cpu time      8.5718: real time      8.6811


--------------------------------------- Iteration    556(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0571: real time      0.0577
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8858: real time      2.9056
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0090: real time      3.0298

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7484567E-01  (-0.2008186E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0326451 magnetization 

  free energy =  -0.180578413390E+04  energy without entropy=  -0.180578413390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0617
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      1.0310: real time      1.0401
    ORTHCH:  cpu time      0.0898: real time      0.0906
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4782: real time      1.4915

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1805268E-02  (-0.1907650E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0316578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  0.6296

  free energy =  -0.180578593917E+04  energy without entropy=  -0.180578593917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2468: real time      0.2509
  RMM-DIIS:  cpu time      1.2082: real time      1.2170
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6350: real time      1.6492

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4813517E-03  (-0.4844830E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0309370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  0.6353  0.6353

  free energy =  -0.180578642052E+04  energy without entropy=  -0.180578642052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8446: real time      0.8508
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2012: real time      1.2098

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2399919E-04  (-0.4713410E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0309370 magnetization 

  free energy =  -0.180578644452E+04  energy without entropy=  -0.180578644452E+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      0.5806: real time      0.5841
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0498: 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  =     -1805.78644452 eV

  energy  without entropy=    -1805.78644452  energy(sigma->0) =    -1805.78644452
 
 d Force =-0.7293795E-01[-0.142E+00,-0.400E-02]  d Energy =-0.7255554E-01-0.382E-03
 d Force =-0.3677856E+00[-0.665E+00,-0.704E-01]  d Ewald  =-0.3676701E+00-0.116E-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     4.455092    1.249686
  FORCE total and by dimension   21.645192    3.800152
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.786445  see above
  kinetic energy EKIN   =        15.530277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.256168 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1940: real time      0.2015
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135916.28 KBytes
  max/ min on nodes  :       7014.88       4320.64

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.6672: real time      8.7603


--------------------------------------- Iteration    557(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8526: real time      2.8755
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9752: real time      2.9989

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6351633E-01  (-0.2314273E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0302612 magnetization 

  free energy =  -0.180572290419E+04  energy without entropy=  -0.180572290419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.0192: real time      1.0260
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4408

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1945702E-02  (-0.2062576E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0315730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6072
  0.6072

  free energy =  -0.180572484989E+04  energy without entropy=  -0.180572484989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.2080: real time      1.2181
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6326

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5447239E-03  (-0.5472874E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0324286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6944
  0.6944  0.6944

  free energy =  -0.180572539462E+04  energy without entropy=  -0.180572539462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.8794: real time      0.8860
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2363: real time      1.2452

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.2562000E-04  (-0.5348633E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0324286 magnetization 

  free energy =  -0.180572542024E+04  energy without entropy=  -0.180572542024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6187: real time      0.6223
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1805.72542024 eV

  energy  without entropy=    -1805.72542024  energy(sigma->0) =    -1805.72542024
 
 d Force =-0.6139722E-01[-0.129E+00, 0.654E-02]  d Energy =-0.6102428E-01-0.373E-03
 d Force =-0.3012955E+00[-0.594E+00,-0.871E-02]  d Ewald  =-0.3011738E+00-0.122E-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     4.553031    1.254102
  FORCE total and by dimension   21.721687    3.901153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.725420  see above
  kinetic energy EKIN   =        15.469147
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.256273 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1874: real time      0.2290
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135922.20 KBytes
  max/ min on nodes  :       7015.99       4319.16

    ORTHCH:  cpu time      0.2504: real time      0.2523
     LOOP+:  cpu time      8.6650: real time      8.8009


--------------------------------------- Iteration    558(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0651
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time      3.2098: real time      3.2344
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0574: real time      0.0577
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.3477: real time      3.3735

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4784398E-01  (-0.3073868E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0337446 magnetization 

  free energy =  -0.180567755064E+04  energy without entropy=  -0.180567755064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0824
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2433: real time      0.2449
  RMM-DIIS:  cpu time      1.0594: real time      1.0678
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5099: real time      1.5211

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1785258E-02  (-0.1943317E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0326088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368

  free energy =  -0.180567933590E+04  energy without entropy=  -0.180567933590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0742
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2380: real time      0.2395
  RMM-DIIS:  cpu time      1.2192: real time      1.2275
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.6497: real time      1.6652

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4559464E-03  (-0.4588563E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0317297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  0.7535  0.7535

  free energy =  -0.180567979185E+04  energy without entropy=  -0.180567979185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2324: real time      0.2341
  RMM-DIIS:  cpu time      0.9874: real time      0.9941
    ORTHCH:  cpu time      0.0568: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3479: real time      1.3574

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.1384465E-04  (-0.5163992E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0317297 magnetization 

  free energy =  -0.180567980569E+04  energy without entropy=  -0.180567980569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6454: real time      0.6496
    FORCOR:  cpu time      0.1150: real time      0.1155
    FORHAR:  cpu time      0.0590: real time      0.0592
    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  =     -1805.67980569 eV

  energy  without entropy=    -1805.67980569  energy(sigma->0) =    -1805.67980569
 
 d Force =-0.4596929E-01[-0.113E+00, 0.212E-01]  d Energy =-0.4561455E-01-0.355E-03
 d Force =-0.2052719E+00[-0.494E+00, 0.837E-01]  d Ewald  =-0.2051249E+00-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0837: 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     4.571136    1.256214
  FORCE total and by dimension   21.758264    3.929189
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.679806  see above
  kinetic energy EKIN   =        15.423360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.256446 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.2149: real time      0.2234
    FEWALD:  cpu time      0.0095: real time      0.0095

 real space projection operators:
  total allocation   :     135914.21 KBytes
  max/ min on nodes  :       7014.34       4317.77

    ORTHCH:  cpu time      0.2591: real time      0.2611
     LOOP+:  cpu time      9.3561: real time      9.4573


--------------------------------------- Iteration    559(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0759
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time      3.1938: real time      3.2227
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0645: real time      0.0649
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.3486: real time      3.3790

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2980616E-01  (-0.2325039E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0302022 magnetization 

  free energy =  -0.180564998569E+04  energy without entropy=  -0.180564998569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0649
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.2681: real time      0.2700
  RMM-DIIS:  cpu time      1.1263: real time      1.1342
    ORTHCH:  cpu time      0.0609: real time      0.0613
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0728: real time      0.0732
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.6106: real time      1.6220

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1600463E-02  (-0.1722447E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0317246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6195
  0.6195

  free energy =  -0.180565158615E+04  energy without entropy=  -0.180565158615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0747
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.2715: real time      0.2734
  RMM-DIIS:  cpu time      1.2588: real time      1.2705
    ORTHCH:  cpu time      0.0609: real time      0.0612
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7343: real time      1.7491

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4238256E-03  (-0.4269603E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0327030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7360
  0.7360  0.7360

  free energy =  -0.180565200998E+04  energy without entropy=  -0.180565200998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2452: real time      0.2468
  RMM-DIIS:  cpu time      0.9121: real time      0.9194
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2874: real time      1.2973

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1852281E-04  (-0.4585667E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0327030 magnetization 

  free energy =  -0.180565202850E+04  energy without entropy=  -0.180565202850E+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      0.5880: real time      0.5913
    FORCOR:  cpu time      0.1025: real time      0.1029
    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  =     -1805.65202850 eV

  energy  without entropy=    -1805.65202850  energy(sigma->0) =    -1805.65202850
 
 d Force =-0.2809261E-01[-0.950E-01, 0.389E-01]  d Energy =-0.2777719E-01-0.315E-03
 d Force =-0.8538562E-01[-0.372E+00, 0.201E+00]  d Ewald  =-0.8522028E-01-0.165E-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     4.508486    1.255841
  FORCE total and by dimension   21.751802    3.881292
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.652028  see above
  kinetic energy EKIN   =        15.395345
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.256684 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1892: real time      0.2373
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135912.05 KBytes
  max/ min on nodes  :       7012.54       4317.50

    ORTHCH:  cpu time      0.2275: real time      0.2289
     LOOP+:  cpu time      9.3324: real time      9.4580


--------------------------------------- Iteration    560(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7250: real time      2.7442
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8488: real time      2.8690

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1163847E-01  (-0.3144845E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0329184 magnetization 

  free energy =  -0.180564037151E+04  energy without entropy=  -0.180564037151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0237: real time      1.0315
    ORTHCH:  cpu time      0.0577: real time      0.0580
       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      1.4407: real time      1.4511

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1905390E-02  (-0.2021662E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0323953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.6652

  free energy =  -0.180564227690E+04  energy without entropy=  -0.180564227690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0910: real time      0.0918
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2643: real time      0.2664
  RMM-DIIS:  cpu time      1.2055: real time      1.2258
    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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6831: real time      1.7070

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4674828E-03  (-0.4624426E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0319452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7061
  0.7061  0.7061

  free energy =  -0.180564274438E+04  energy without entropy=  -0.180564274438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2344: real time      0.2360
  RMM-DIIS:  cpu time      0.8656: real time      0.8717
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2276: real time      1.2361

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2874753E-04  (-0.5260398E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0319452 magnetization 

  free energy =  -0.180564277313E+04  energy without entropy=  -0.180564277313E+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      0.5830: real time      0.5863
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1805.64277313 eV

  energy  without entropy=    -1805.64277313  energy(sigma->0) =    -1805.64277313
 
 d Force =-0.9613129E-02[-0.768E-01, 0.576E-01]  d Energy =-0.9255370E-02-0.358E-03
 d Force = 0.5066558E-01[-0.236E+00, 0.337E+00]  d Ewald  = 0.5085246E-01-0.187E-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     4.368325    1.252954
  FORCE total and by dimension   21.701807    3.759895
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.642773  see above
  kinetic energy EKIN   =        15.385705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.257069 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   403.632
 mean temperature <T/S>/<1/S>  :   403.632

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1935: real time      0.2717
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135917.27 KBytes
  max/ min on nodes  :       7011.80       4320.42

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.5442: real time      8.6960


--------------------------------------- Iteration    561(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8036: real time      2.8245
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9261: real time      2.9478

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5170638E-02  (-0.2749382E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0303071 magnetization 

  free energy =  -0.180564791502E+04  energy without entropy=  -0.180564791502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0854
    SETDIJ:  cpu time      0.0196: real time      0.0196
    EDDIAG:  cpu time      0.2791: real time      0.2809
  RMM-DIIS:  cpu time      1.0425: real time      1.0496
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.5361: real time      1.5462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2168715E-02  (-0.2245427E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0318314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6352
  0.6352

  free energy =  -0.180565008373E+04  energy without entropy=  -0.180565008373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2384: real time      0.2400
  RMM-DIIS:  cpu time      1.2331: real time      1.2417
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6536: real time      1.6651

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.6137192E-03  (-0.6089656E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0326441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347  0.6347

  free energy =  -0.180565069745E+04  energy without entropy=  -0.180565069745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2363: real time      0.2377
  RMM-DIIS:  cpu time      0.8762: real time      0.8825
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2411: real time      1.2496

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.4129037E-04  (-0.5659027E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0326441 magnetization 

  free energy =  -0.180565073874E+04  energy without entropy=  -0.180565073874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0379: real time      0.0382
    FORNL :  cpu time      0.5878: real time      0.5914
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1805.65073874 eV

  energy  without entropy=    -1805.65073874  energy(sigma->0) =    -1805.65073874
 
 d Force = 0.7532709E-02[-0.605E-01, 0.756E-01]  d Energy = 0.7965615E-02-0.433E-03
 d Force = 0.1942335E+00[-0.944E-01, 0.483E+00]  d Ewald  = 0.1944268E+00-0.193E-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     4.162700    1.247897
  FORCE total and by dimension   21.614216    3.572471
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.650739  see above
  kinetic energy EKIN   =        15.393116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.257623 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1874: real time      0.2229
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135920.66 KBytes
  max/ min on nodes  :       7012.14       4320.02

    ORTHCH:  cpu time      0.2243: real time      0.2258
     LOOP+:  cpu time      8.6997: real time      8.7977


--------------------------------------- Iteration    562(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9576: real time      2.9805
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0662: real time      0.0665
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0969: real time      3.1208

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1944929E-01  (-0.3464963E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0322117 magnetization 

  free energy =  -0.180567014675E+04  energy without entropy=  -0.180567014675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0788: real time      0.0793
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2409: real time      0.2426
  RMM-DIIS:  cpu time      1.0531: real time      1.0601
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4971: real time      1.5070

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2113988E-02  (-0.2226533E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0321193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6354
  0.6354

  free energy =  -0.180567226074E+04  energy without entropy=  -0.180567226074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2345: real time      0.2360
  RMM-DIIS:  cpu time      1.2169: real time      1.2255
    ORTHCH:  cpu time      0.0581: real time      0.0584
       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      1.6354: real time      1.6467

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5550790E-03  (-0.5524110E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0318764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6486
  0.6486  0.6486

  free energy =  -0.180567281582E+04  energy without entropy=  -0.180567281582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2339: real time      0.2353
  RMM-DIIS:  cpu time      0.8851: real time      0.8913
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2477: real time      1.2562

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.3272585E-04  (-0.5773925E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0318764 magnetization 

  free energy =  -0.180567284854E+04  energy without entropy=  -0.180567284854E+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      0.6192: real time      0.6263
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1805.67284854 eV

  energy  without entropy=    -1805.67284854  energy(sigma->0) =    -1805.67284854
 
 d Force = 0.2160580E-01[-0.477E-01, 0.909E-01]  d Energy = 0.2210980E-01-0.504E-03
 d Force = 0.3364245E+00[ 0.442E-01, 0.629E+00]  d Ewald  = 0.3366152E+00-0.191E-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     3.908704    1.241358
  FORCE total and by dimension   21.500948    3.328654
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.672849  see above
  kinetic energy EKIN   =        15.414532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.258317 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1871: real time      0.2219
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135922.17 KBytes
  max/ min on nodes  :       7010.64       4319.03

    ORTHCH:  cpu time      0.2269: real time      0.2283
     LOOP+:  cpu time      8.8563: real time      8.9588


--------------------------------------- Iteration    563(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7961: real time      2.8164
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9206: real time      2.9417

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2951169E-01  (-0.3100148E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0300805 magnetization 

  free energy =  -0.180570232750E+04  energy without entropy=  -0.180570232750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2381: real time      0.2397
  RMM-DIIS:  cpu time      1.0225: real time      1.0297
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0527: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4434: real time      1.4543

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1923674E-02  (-0.2043923E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0315922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  0.6121

  free energy =  -0.180570425118E+04  energy without entropy=  -0.180570425118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2377: real time      0.2392
  RMM-DIIS:  cpu time      1.2024: real time      1.2108
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6217: real time      1.6328

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4997152E-03  (-0.5010426E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0324357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7176
  0.7176  0.7176

  free energy =  -0.180570475089E+04  energy without entropy=  -0.180570475089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2369: real time      0.2384
  RMM-DIIS:  cpu time      0.8724: real time      0.8786
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2374: real time      1.2459

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.2554504E-04  (-0.5369036E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0324357 magnetization 

  free energy =  -0.180570477644E+04  energy without entropy=  -0.180570477644E+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      0.6141: real time      0.6201
    FORCOR:  cpu time      0.1025: real time      0.1028
    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  =     -1805.70477644 eV

  energy  without entropy=    -1805.70477644  energy(sigma->0) =    -1805.70477644
 
 d Force = 0.3153845E-01[-0.391E-01, 0.102E+00]  d Energy = 0.3192790E-01-0.389E-03
 d Force = 0.4691089E+00[ 0.172E+00, 0.767E+00]  d Ewald  = 0.4692879E+00-0.179E-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     3.626747    1.234422
  FORCE total and by dimension   21.380824    3.242392
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.704776  see above
  kinetic energy EKIN   =        15.445850
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.258927 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1932: real time      0.2005
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135923.72 KBytes
  max/ min on nodes  :       7008.92       4319.65

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.6018: real time      8.6739


--------------------------------------- Iteration    564(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7933: real time      2.8126
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9181: real time      2.9384

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3494866E-01  (-0.2380298E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0314946 magnetization 

  free energy =  -0.180573969955E+04  energy without entropy=  -0.180573969955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0201: real time      1.0275
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4342: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1793972E-02  (-0.1945931E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0316499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.180574149352E+04  energy without entropy=  -0.180574149352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2637: real time      0.2652
  RMM-DIIS:  cpu time      1.2122: real time      1.2302
    ORTHCH:  cpu time      0.0482: real time      0.0645
       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      1.6496: real time      1.6862

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4846243E-03  (-0.4918758E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0315002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7322
  0.7322  0.7322

  free energy =  -0.180574197815E+04  energy without entropy=  -0.180574197815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      0.9224: real time      0.9285
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2828: real time      1.2912

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.1184901E-04  (-0.5137599E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0315002 magnetization 

  free energy =  -0.180574198999E+04  energy without entropy=  -0.180574198999E+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      0.5804: real time      0.5838
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1805.74198999 eV

  energy  without entropy=    -1805.74198999  energy(sigma->0) =    -1805.74198999
 
 d Force = 0.3690862E-01[-0.352E-01, 0.109E+00]  d Energy = 0.3721356E-01-0.305E-03
 d Force = 0.5855439E+00[ 0.282E+00, 0.889E+00]  d Ewald  = 0.5856926E+00-0.149E-03


--------------------------------------------------------------------------------------------------------


    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     3.572048    1.227931
  FORCE total and by dimension   21.268391    3.153526
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.741990  see above
  kinetic energy EKIN   =        15.482538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.259452 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1953: real time      0.2031
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135927.62 KBytes
  max/ min on nodes  :       7009.84       4318.77

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.6280: real time      8.7219


--------------------------------------- Iteration    565(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0195: real time      0.0196
     EDDAV:  cpu time      4.0890: real time      4.1145
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      4.2231: real time      4.2494

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3568211E-01  (-0.2668231E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0290855 magnetization 

  free energy =  -0.180577766026E+04  energy without entropy=  -0.180577766026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0812
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0731: real time      1.0816
    ORTHCH:  cpu time      0.0623: real time      0.0628
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.0654: real time      0.0660
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5190: real time      1.5358

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2026985E-02  (-0.2135693E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0309645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5974
  0.5974

  free energy =  -0.180577968724E+04  energy without entropy=  -0.180577968724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0650
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2688: real time      0.2706
  RMM-DIIS:  cpu time      1.3657: real time      1.3760
    ORTHCH:  cpu time      0.0599: real time      0.0603
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8362: real time      1.8496

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5379265E-03  (-0.5394895E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0319961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7205
  0.7205  0.7205

  free energy =  -0.180578022517E+04  energy without entropy=  -0.180578022517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0631
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2545: real time      0.2562
  RMM-DIIS:  cpu time      0.9450: real time      0.9514
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3356: real time      1.3447

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.2657541E-04  (-0.5558864E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0319961 magnetization 

  free energy =  -0.180578025175E+04  energy without entropy=  -0.180578025175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0414: real time      0.0415
    FORNL :  cpu time      0.6222: real time      0.6258
    FORCOR:  cpu time      0.1057: real time      0.1061
    FORHAR:  cpu time      0.0521: 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  =     -1805.78025175 eV

  energy  without entropy=    -1805.78025175  energy(sigma->0) =    -1805.78025175
 
 d Force = 0.3788520E-01[-0.354E-01, 0.111E+00]  d Energy = 0.3826175E-01-0.377E-03
 d Force = 0.6806431E+00[ 0.370E+00, 0.991E+00]  d Ewald  = 0.6807642E+00-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: 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     3.563939    1.222696
  FORCE total and by dimension   21.177717    3.008463
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.780252  see above
  kinetic energy EKIN   =        15.520235
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.260017 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1907: real time      0.2273
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135924.98 KBytes
  max/ min on nodes  :       7008.95       4318.84

    ORTHCH:  cpu time      0.2356: real time      0.2370
     LOOP+:  cpu time     10.3275: real time     10.4413


--------------------------------------- Iteration    566(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0120: real time      0.0122
     EDDAV:  cpu time      2.8899: real time      2.9102
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0176: real time      3.0388

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3305858E-01  (-0.3094565E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0311934 magnetization 

  free energy =  -0.180581328375E+04  energy without entropy=  -0.180581328375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.0914: real time      1.0995
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5029: real time      1.5136

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1970069E-02  (-0.2088290E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0314753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  0.6353

  free energy =  -0.180581525382E+04  energy without entropy=  -0.180581525382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   3)  ---------------------------------------


    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      0.2363
  RMM-DIIS:  cpu time      1.1973: real time      1.2061
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6112: real time      1.6252

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4994179E-03  (-0.5000381E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0314692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015  0.7015

  free energy =  -0.180581575324E+04  energy without entropy=  -0.180581575324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2328
  RMM-DIIS:  cpu time      0.8773: real time      0.8833
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2365: real time      1.2451

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2361765E-04  (-0.5353579E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0314692 magnetization 

  free energy =  -0.180581577685E+04  energy without entropy=  -0.180581577685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5805: real time      0.5840
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1805.81577685 eV

  energy  without entropy=    -1805.81577685  energy(sigma->0) =    -1805.81577685
 
 d Force = 0.3516236E-01[-0.391E-01, 0.109E+00]  d Energy = 0.3552511E-01-0.363E-03
 d Force = 0.7511579E+00[ 0.433E+00, 0.107E+01]  d Ewald  = 0.7512350E+00-0.771E-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     3.542627    1.219162
  FORCE total and by dimension   21.116505    2.811758
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.815777  see above
  kinetic energy EKIN   =        15.555259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.260518 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1936: real time      0.2006
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135920.64 KBytes
  max/ min on nodes  :       7008.74       4321.98

    ORTHCH:  cpu time      0.2247: real time      0.2262
     LOOP+:  cpu time      8.7108: real time      8.7843


--------------------------------------- Iteration    567(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7335: real time      2.7675
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8575: real time      2.8924

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2761812E-01  (-0.3335239E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0296978 magnetization 

  free energy =  -0.180584337136E+04  energy without entropy=  -0.180584337136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2324: real time      0.2338
  RMM-DIIS:  cpu time      1.5637: real time      1.5733
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.9756: real time      1.9878

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1933499E-02  (-0.2024625E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0312489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6284
  0.6284

  free energy =  -0.180584530486E+04  energy without entropy=  -0.180584530486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.1897: real time      1.1984
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5981: real time      1.6093

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4609915E-03  (-0.4624741E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0320840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617  0.6617

  free energy =  -0.180584576585E+04  energy without entropy=  -0.180584576585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      0.8735: real time      0.8797
    ORTHCH:  cpu time      0.0563: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2321: real time      1.2409

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3037380E-04  (-0.5089961E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0320840 magnetization 

  free energy =  -0.180584579622E+04  energy without entropy=  -0.180584579622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0500: real time      0.0501
    FORNL :  cpu time      0.6134: real time      0.6236
    FORCOR:  cpu time      0.1009: real time      0.1014
    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  =     -1805.84579622 eV

  energy  without entropy=    -1805.84579622  energy(sigma->0) =    -1805.84579622
 
 d Force = 0.2970474E-01[-0.452E-01, 0.105E+00]  d Energy = 0.3001937E-01-0.315E-03
 d Force = 0.7954831E+00[ 0.470E+00, 0.112E+01]  d Ewald  = 0.7955191E+00-0.359E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0877: 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     3.509492    1.217602
  FORCE total and by dimension   21.089486    2.806508
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.845796  see above
  kinetic energy EKIN   =        15.584885
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.260912 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2160: real time      0.2528
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135919.42 KBytes
  max/ min on nodes  :       7009.11       4322.56

    ORTHCH:  cpu time      0.2524: real time      0.2542
     LOOP+:  cpu time      9.1126: real time      9.2353


--------------------------------------- Iteration    568(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0645
    SETDIJ:  cpu time      0.0131: real time      0.0135
     EDDAV:  cpu time      3.1346: real time      3.1602
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2707: real time      3.2979

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1989464E-01  (-0.2819809E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0313363 magnetization 

  free energy =  -0.180586566049E+04  energy without entropy=  -0.180586566049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0811
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2494: real time      0.2511
  RMM-DIIS:  cpu time      1.0626: real time      1.0731
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0538: real time      0.0540
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5194: real time      1.5328

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2428620E-02  (-0.2546541E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0316654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.6091

  free energy =  -0.180586808911E+04  energy without entropy=  -0.180586808911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2432: real time      0.2447
  RMM-DIIS:  cpu time      1.2365: real time      1.2453
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.6633: real time      1.6748

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.6581588E-03  (-0.6639410E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0317643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648  0.6648

  free energy =  -0.180586874727E+04  energy without entropy=  -0.180586874727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2362: real time      0.2377
  RMM-DIIS:  cpu time      0.9457: real time      0.9520
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3098: real time      1.3186

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.3388403E-04  (-0.6192427E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0317643 magnetization 

  free energy =  -0.180586878115E+04  energy without entropy=  -0.180586878115E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5932: real time      0.5971
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1805.86878115 eV

  energy  without entropy=    -1805.86878115  energy(sigma->0) =    -1805.86878115
 
 d Force = 0.2265106E-01[-0.526E-01, 0.979E-01]  d Energy = 0.2298493E-01-0.334E-03
 d Force = 0.8131935E+00[ 0.481E+00, 0.115E+01]  d Ewald  = 0.8131885E+00 0.498E-05


--------------------------------------------------------------------------------------------------------


    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     3.512045    1.217977
  FORCE total and by dimension   21.095981    2.797414
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.868781  see above
  kinetic energy EKIN   =        15.607511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.261270 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1956: real time      0.2020
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135914.56 KBytes
  max/ min on nodes  :       7006.85       4322.61

    ORTHCH:  cpu time      0.2271: real time      0.2284
     LOOP+:  cpu time      9.1236: real time      9.2027


--------------------------------------- Iteration    569(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7842: real time      2.8034
       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      2.9073: real time      2.9274

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1248658E-01  (-0.3908792E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0300712 magnetization 

  free energy =  -0.180588123385E+04  energy without entropy=  -0.180588123385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0781
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      1.0533: real time      1.0605
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4851: real time      1.4949

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2374252E-02  (-0.2503217E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0316367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6231

  free energy =  -0.180588360810E+04  energy without entropy=  -0.180588360810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2338: real time      0.2357
  RMM-DIIS:  cpu time      1.2073: real time      1.2176
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6219: real time      1.6351

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.6212273E-03  (-0.6174716E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0324627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  0.7142  0.7142

  free energy =  -0.180588422933E+04  energy without entropy=  -0.180588422933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2391: real time      0.2432
  RMM-DIIS:  cpu time      0.9287: real time      0.9366
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2958: real time      1.3087

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) :-0.3638823E-04  (-0.6471797E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0324627 magnetization 

  free energy =  -0.180588426572E+04  energy without entropy=  -0.180588426572E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5855: real time      0.5889
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1805.88426572 eV

  energy  without entropy=    -1805.88426572  energy(sigma->0) =    -1805.88426572
 
 d Force = 0.1505139E-01[-0.602E-01, 0.903E-01]  d Energy = 0.1548456E-01-0.433E-03
 d Force = 0.8047581E+00[ 0.466E+00, 0.114E+01]  d Ewald  = 0.8047200E+00 0.380E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     3.542814    1.219823
  FORCE total and by dimension   21.127962    2.775983
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.884266  see above
  kinetic energy EKIN   =        15.622577
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.261689 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1938: real time      0.2010
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.95 KBytes
  max/ min on nodes  :       7006.56       4323.69

    ORTHCH:  cpu time      0.2248: real time      0.2260
     LOOP+:  cpu time      8.6581: real time      8.7327


--------------------------------------- Iteration    570(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7868: real time      2.8065
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9106: real time      2.9312

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5242536E-02  (-0.4132461E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0322661 magnetization 

  free energy =  -0.180588947186E+04  energy without entropy=  -0.180588947186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      1.0450: real time      1.0523
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0785: real time      0.0791
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4872: real time      1.4975

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2322360E-02  (-0.2456128E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0324103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6060
  0.6060

  free energy =  -0.180589179422E+04  energy without entropy=  -0.180589179422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2892: real time      0.2986
  RMM-DIIS:  cpu time      1.1944: real time      1.2028
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6642: real time      1.6831

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5819362E-03  (-0.5791228E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0323591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044  0.7044

  free energy =  -0.180589237616E+04  energy without entropy=  -0.180589237616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      0.8972: real time      0.9034
    ORTHCH:  cpu time      0.0560: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2584: real time      1.2671

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.3233127E-04  (-0.6365683E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0323591 magnetization 

  free energy =  -0.180589240849E+04  energy without entropy=  -0.180589240849E+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      0.5827: real time      0.5859
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0562: 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  =     -1805.89240849 eV

  energy  without entropy=    -1805.89240849  energy(sigma->0) =    -1805.89240849
 
 d Force = 0.7773506E-02[-0.673E-01, 0.828E-01]  d Energy = 0.8142775E-02-0.369E-03
 d Force = 0.7710576E+00[ 0.426E+00, 0.112E+01]  d Ewald  = 0.7709927E+00 0.649E-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     3.609153    1.222684
  FORCE total and by dimension   21.177504    2.744590
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.892408  see above
  kinetic energy EKIN   =        15.630386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.262022 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   401.710
 mean temperature <T/S>/<1/S>  :   401.710

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1983: real time      0.2111
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135945.51 KBytes
  max/ min on nodes  :       7005.20       4324.76

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.6766: real time      8.7600


--------------------------------------- Iteration    571(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8214: real time      2.8399
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9448: real time      2.9643

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1753268E-02  (-0.4528746E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0306432 magnetization 

  free energy =  -0.180589062289E+04  energy without entropy=  -0.180589062289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2473: real time      0.2490
  RMM-DIIS:  cpu time      1.0227: real time      1.0316
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4525: real time      1.4642

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2504706E-02  (-0.2620541E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0321611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5823
  0.5823

  free energy =  -0.180589312760E+04  energy without entropy=  -0.180589312760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2311: real time      0.2329
  RMM-DIIS:  cpu time      1.2516: real time      1.2619
    ORTHCH:  cpu time      0.0630: real time      0.0635
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6813: real time      1.6949

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.6345291E-03  (-0.6287163E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0330744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6975
  0.6975  0.6975

  free energy =  -0.180589376213E+04  energy without entropy=  -0.180589376213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2670: real time      0.2689
  RMM-DIIS:  cpu time      1.0046: real time      1.0116
    ORTHCH:  cpu time      0.0607: real time      0.0612
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.4097: real time      1.4197

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) :-0.4383794E-04  (-0.6938887E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0330744 magnetization 

  free energy =  -0.180589380596E+04  energy without entropy=  -0.180589380596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0596: real time      0.0599
    FORLOC:  cpu time      0.0430: real time      0.0431
    FORNL :  cpu time      0.6328: real time      0.6364
    FORCOR:  cpu time      0.1070: real time      0.1074
    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  =     -1805.89380596 eV

  energy  without entropy=    -1805.89380596  energy(sigma->0) =    -1805.89380596
 
 d Force = 0.1161521E-02[-0.738E-01, 0.761E-01]  d Energy = 0.1397473E-02-0.236E-03
 d Force = 0.7131921E+00[ 0.362E+00, 0.106E+01]  d Ewald  = 0.7131160E+00 0.760E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: 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     3.679472    1.226297
  FORCE total and by dimension   21.240093    2.703067
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.893806  see above
  kinetic energy EKIN   =        15.631597
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.262209 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1993: real time      0.2088
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135943.72 KBytes
  max/ min on nodes  :       7005.38       4326.46

    ORTHCH:  cpu time      0.2353: real time      0.2368
     LOOP+:  cpu time      8.9292: real time      9.0050


--------------------------------------- Iteration    572(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.8430: real time      2.8627
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9676: real time      2.9882

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7536661E-02  (-0.3542470E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0326656 magnetization 

  free energy =  -0.180588622546E+04  energy without entropy=  -0.180588622546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0816
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      1.0251: real time      1.0321
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4560: real time      1.4699

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2621088E-02  (-0.2741494E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0331119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5865
  0.5865

  free energy =  -0.180588884655E+04  energy without entropy=  -0.180588884655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      1.2153: real time      1.2238
    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      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6289: real time      1.6402

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.7169101E-03  (-0.7117933E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0332618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7014
  0.7014  0.7014

  free energy =  -0.180588956346E+04  energy without entropy=  -0.180588956346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2344
  RMM-DIIS:  cpu time      0.9093: real time      0.9157
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2698: real time      1.2787

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.4306132E-04  (-0.6966863E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0332618 magnetization 

  free energy =  -0.180588960652E+04  energy without entropy=  -0.180588960652E+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      0.6282: real time      0.6316
    FORCOR:  cpu time      0.1009: real time      0.1015
    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  =     -1805.88960652 eV

  energy  without entropy=    -1805.88960652  energy(sigma->0) =    -1805.88960652
 
 d Force =-0.4594859E-02[-0.792E-01, 0.700E-01]  d Energy =-0.4199440E-02-0.395E-03
 d Force = 0.6326688E+00[ 0.276E+00, 0.990E+00]  d Ewald  = 0.6325857E+00 0.831E-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     3.671052    1.230123
  FORCE total and by dimension   21.306360    2.680397
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.889607  see above
  kinetic energy EKIN   =        15.627049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.262558 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1924: real time      0.2048
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135942.48 KBytes
  max/ min on nodes  :       7002.45       4327.84

    ORTHCH:  cpu time      0.2278: real time      0.2291
     LOOP+:  cpu time      8.7151: real time      8.7937


--------------------------------------- Iteration    573(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8569: real time      2.8774
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9818: real time      3.0031

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1212442E-01  (-0.3547728E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0322912 magnetization 

  free energy =  -0.180587743904E+04  energy without entropy=  -0.180587743904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.0226: real time      1.0297
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4363: real time      1.4461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2309548E-02  (-0.2407631E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0333925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  0.6208

  free energy =  -0.180587974859E+04  energy without entropy=  -0.180587974859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2316: real time      0.2338
  RMM-DIIS:  cpu time      1.2089: real time      1.2188
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6218: real time      1.6349

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.6563732E-03  (-0.6536913E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0339831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  0.6760  0.6760

  free energy =  -0.180588040497E+04  energy without entropy=  -0.180588040497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8864: real time      0.8927
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2458: real time      1.2543

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.4021582E-04  (-0.6131536E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0339831 magnetization 

  free energy =  -0.180588044518E+04  energy without entropy=  -0.180588044518E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6083: real time      0.6123
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1805.88044518 eV

  energy  without entropy=    -1805.88044518  energy(sigma->0) =    -1805.88044518
 
 d Force =-0.9524722E-02[-0.840E-01, 0.649E-01]  d Energy =-0.9161343E-02-0.363E-03
 d Force = 0.5313482E+00[ 0.169E+00, 0.893E+00]  d Ewald  = 0.5312680E+00 0.802E-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     3.888403    1.234099
  FORCE total and by dimension   21.375220    2.931736
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.880445  see above
  kinetic energy EKIN   =        15.617566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.262879 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1930: real time      0.2010
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135963.43 KBytes
  max/ min on nodes  :       7001.09       4327.98

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6574: real time      8.7305


--------------------------------------- Iteration    574(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7648: real time      2.7836
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8879: real time      2.9075

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1632805E-01  (-0.4623147E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0336727 magnetization 

  free energy =  -0.180586407691E+04  energy without entropy=  -0.180586407691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.0144: real time      1.0217
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4309: real time      1.4408

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2334872E-02  (-0.2421924E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0338797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.180586641179E+04  energy without entropy=  -0.180586641179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.2332: real time      1.2427
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6454: real time      1.6576

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.5590512E-03  (-0.5566176E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0339500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  0.7041  0.7041

  free energy =  -0.180586697084E+04  energy without entropy=  -0.180586697084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2907: real time      0.2923
  RMM-DIIS:  cpu time      0.9044: real time      0.9107
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3236: real time      1.3325

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.4267516E-04  (-0.6146138E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0339500 magnetization 

  free energy =  -0.180586701351E+04  energy without entropy=  -0.180586701351E+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      0.5804: real time      0.5837
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1805.86701351 eV

  energy  without entropy=    -1805.86701351  energy(sigma->0) =    -1805.86701351
 
 d Force =-0.1381687E-01[-0.881E-01, 0.605E-01]  d Energy =-0.1343167E-01-0.385E-03
 d Force = 0.4117250E+00[ 0.453E-01, 0.778E+00]  d Ewald  = 0.4116488E+00 0.762E-04


--------------------------------------------------------------------------------------------------------


    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     4.161417    1.238022
  FORCE total and by dimension   21.443176    3.217538
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.867014  see above
  kinetic energy EKIN   =        15.603788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.263225 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1947: real time      0.2011
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135965.26 KBytes
  max/ min on nodes  :       6996.33       4328.92

    ORTHCH:  cpu time      0.2568: real time      0.2581
     LOOP+:  cpu time      8.6633: real time      8.7309


--------------------------------------- Iteration    575(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8692: real time      2.8911
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0627: real time      0.0631
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0042: real time      3.0271

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1969487E-01  (-0.3048431E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0334635 magnetization 

  free energy =  -0.180584727597E+04  energy without entropy=  -0.180584727597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1033: real time      0.1040
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2681: real time      0.2700
  RMM-DIIS:  cpu time      1.1191: real time      1.1269
    ORTHCH:  cpu time      0.0601: real time      0.0604
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0589: real time      0.0593
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6253: real time      1.6366

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2020900E-02  (-0.2106646E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0341155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  0.6717

  free energy =  -0.180584929687E+04  energy without entropy=  -0.180584929687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.3032: real time      0.3050
  RMM-DIIS:  cpu time      1.2541: real time      1.2638
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7567: real time      1.7695

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5173834E-03  (-0.5168448E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0345117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6686
  0.6686  0.6686

  free energy =  -0.180584981425E+04  energy without entropy=  -0.180584981425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2402: real time      0.2418
  RMM-DIIS:  cpu time      0.8749: real time      0.8813
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2466: real time      1.2554

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3678895E-04  (-0.5241872E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0345117 magnetization 

  free energy =  -0.180584985104E+04  energy without entropy=  -0.180584985104E+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      0.5852: real time      0.5939
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1805.84985104 eV

  energy  without entropy=    -1805.84985104  energy(sigma->0) =    -1805.84985104
 
 d Force =-0.1741604E-01[-0.915E-01, 0.567E-01]  d Energy =-0.1716248E-01-0.254E-03
 d Force = 0.2770656E+00[-0.930E-01, 0.647E+00]  d Ewald  = 0.2770024E+00 0.632E-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     4.405944    1.241836
  FORCE total and by dimension   21.509234    3.464533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.849851  see above
  kinetic energy EKIN   =        15.586410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.263441 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1871: real time      0.2331
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135972.60 KBytes
  max/ min on nodes  :       6995.21       4328.89

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.9748: real time      9.0928


--------------------------------------- Iteration    576(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9166: real time      2.9364
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0408: real time      3.0614

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2321982E-01  (-0.2652957E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0344447 magnetization 

  free energy =  -0.180582659443E+04  energy without entropy=  -0.180582659443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0814
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0209: real time      1.0280
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0588: real time      0.0591
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4616: real time      1.4713

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2364176E-02  (-0.2445787E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0345975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5868
  0.5868

  free energy =  -0.180582895861E+04  energy without entropy=  -0.180582895861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0885
    SETDIJ:  cpu time      0.0153: real time      0.0153
    EDDIAG:  cpu time      0.2495: real time      0.2531
  RMM-DIIS:  cpu time      1.2133: real time      1.2223
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6741: real time      1.6897

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.6771901E-03  (-0.6813675E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0346483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6072
  0.6072  0.6072

  free energy =  -0.180582963580E+04  energy without entropy=  -0.180582963580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2311
  RMM-DIIS:  cpu time      0.8923: real time      0.8985
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2493: real time      1.2581

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.4199629E-04  (-0.6245582E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0346483 magnetization 

  free energy =  -0.180582967780E+04  energy without entropy=  -0.180582967780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1805.82967780 eV

  energy  without entropy=    -1805.82967780  energy(sigma->0) =    -1805.82967780
 
 d Force =-0.2049542E-01[-0.946E-01, 0.536E-01]  d Energy =-0.2017324E-01-0.322E-03
 d Force = 0.1313057E+00[-0.241E+00, 0.504E+00]  d Ewald  = 0.1312506E+00 0.551E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     4.615390    1.245518
  FORCE total and by dimension   21.573011    3.673271
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.829678  see above
  kinetic energy EKIN   =        15.565958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.263719 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1925: real time      0.2017
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135970.13 KBytes
  max/ min on nodes  :       6991.38       4330.20

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.7669: real time      8.8451


--------------------------------------- Iteration    577(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7876: real time      2.8085
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9099: real time      2.9315

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2537133E-01  (-0.4236732E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0342031 magnetization 

  free energy =  -0.180580426446E+04  energy without entropy=  -0.180580426446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.0197: real time      1.0268
    ORTHCH:  cpu time      0.0561: real time      0.0565
       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      1.4347: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2394812E-02  (-0.2488054E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0347631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5488
  0.5488

  free energy =  -0.180580665928E+04  energy without entropy=  -0.180580665928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.1969: real time      1.2053
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6092: real time      1.6203

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5780565E-03  (-0.5743079E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0351239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6871
  0.6871  0.6871

  free energy =  -0.180580723733E+04  energy without entropy=  -0.180580723733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2351: real time      0.2367
  RMM-DIIS:  cpu time      0.9037: real time      0.9101
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2667: real time      1.2756

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) :-0.4104550E-04  (-0.6643369E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0351239 magnetization 

  free energy =  -0.180580727838E+04  energy without entropy=  -0.180580727838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6318: real time      0.6353
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1805.80727838 eV

  energy  without entropy=    -1805.80727838  energy(sigma->0) =    -1805.80727838
 
 d Force =-0.2279118E-01[-0.964E-01, 0.508E-01]  d Energy =-0.2239942E-01-0.392E-03
 d Force =-0.2072781E-01[-0.395E+00, 0.353E+00]  d Ewald  =-0.2077040E-01 0.426E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0730: 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     4.775647    1.248860
  FORCE total and by dimension   21.630883    3.832900
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.807278  see above
  kinetic energy EKIN   =        15.543215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.264063 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1868: real time      0.2150
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135976.93 KBytes
  max/ min on nodes  :       6989.95       4329.08

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.6057: real time      8.7003


--------------------------------------- Iteration    578(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8254: real time      2.8457
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9491: real time      2.9703

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2666950E-01  (-0.2919379E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0347597 magnetization 

  free energy =  -0.180578056784E+04  energy without entropy=  -0.180578056784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2720: real time      0.2735
  RMM-DIIS:  cpu time      1.0750: real time      1.0825
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5276: real time      1.5377

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2230171E-02  (-0.2349179E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0350148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5229
  0.5229

  free energy =  -0.180578279801E+04  energy without entropy=  -0.180578279801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0113
    EDDIAG:  cpu time      0.2364: real time      0.2398
  RMM-DIIS:  cpu time      1.3345: real time      1.3445
    ORTHCH:  cpu time      0.0612: real time      0.0615
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0613: real time      0.0616
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7658: real time      1.7806

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.6344541E-03  (-0.6407225E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0351827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945  0.6945

  free energy =  -0.180578343246E+04  energy without entropy=  -0.180578343246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0627
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2630: real time      0.2647
  RMM-DIIS:  cpu time      0.9661: real time      0.9731
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3639: real time      1.3736

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.2633139E-04  (-0.6139610E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0351827 magnetization 

  free energy =  -0.180578345879E+04  energy without entropy=  -0.180578345879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0573: real time      0.0577
    FORLOC:  cpu time      0.0421: real time      0.0422
    FORNL :  cpu time      0.6229: real time      0.6264
    FORCOR:  cpu time      0.1062: real time      0.1066
    FORHAR:  cpu time      0.0530: real time      0.0532
    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  =     -1805.78345879 eV

  energy  without entropy=    -1805.78345879  energy(sigma->0) =    -1805.78345879
 
 d Force =-0.2418723E-01[-0.978E-01, 0.494E-01]  d Energy =-0.2381959E-01-0.368E-03
 d Force =-0.1737028E+00[-0.548E+00, 0.201E+00]  d Ewald  =-0.1737418E+00 0.390E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: 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     4.882254    1.251953
  FORCE total and by dimension   21.684456    3.942485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.783459  see above
  kinetic energy EKIN   =        15.519085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.264374 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2001: real time      0.2065
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135982.27 KBytes
  max/ min on nodes  :       6987.59       4327.53

    ORTHCH:  cpu time      0.2323: real time      0.2336
     LOOP+:  cpu time      9.0420: real time      9.1152


--------------------------------------- Iteration    579(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      2.7718: real time      2.7919
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8966: real time      2.9175

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2741629E-01  (-0.3907527E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0343152 magnetization 

  free energy =  -0.180575601617E+04  energy without entropy=  -0.180575601617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0815
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0235: real time      1.0306
    ORTHCH:  cpu time      0.0571: 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      1.4515: real time      1.4649

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2350947E-02  (-0.2454307E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0349673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5326
  0.5326

  free energy =  -0.180575836712E+04  energy without entropy=  -0.180575836712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0690
    SETDIJ:  cpu time      0.0127: real time      0.0130
    EDDIAG:  cpu time      0.3552: real time      0.3890
  RMM-DIIS:  cpu time      1.2642: real time      1.2807
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8041: real time      1.8623

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.6182361E-03  (-0.6164950E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0353802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7103
  0.7103  0.7103

  free energy =  -0.180575898536E+04  energy without entropy=  -0.180575898536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8968: real time      0.9031
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2554: real time      1.2640

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) :-0.3523352E-04  (-0.6492839E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0353802 magnetization 

  free energy =  -0.180575902059E+04  energy without entropy=  -0.180575902059E+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      0.6230: real time      0.6319
    FORCOR:  cpu time      0.1156: real time      0.1161
    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  =     -1805.75902059 eV

  energy  without entropy=    -1805.75902059  energy(sigma->0) =    -1805.75902059
 
 d Force =-0.2479417E-01[-0.981E-01, 0.485E-01]  d Energy =-0.2443820E-01-0.356E-03
 d Force =-0.3221188E+00[-0.695E+00, 0.511E-01]  d Ewald  =-0.3221405E+00 0.217E-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     4.930531    1.254551
  FORCE total and by dimension   21.729459    4.000107
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.759021  see above
  kinetic energy EKIN   =        15.494357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.264663 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1876: real time      0.2569
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135981.74 KBytes
  max/ min on nodes  :       6985.35       4328.11

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.8019: real time      8.9890


--------------------------------------- Iteration    580(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.7480: real time      2.7671
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8713: real time      2.8911

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2680911E-01  (-0.4113820E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0355310 magnetization 

  free energy =  -0.180573217624E+04  energy without entropy=  -0.180573217624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0208: real time      1.0277
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4311: real time      1.4405

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2287470E-02  (-0.2378790E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0353983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5842
  0.5842

  free energy =  -0.180573446371E+04  energy without entropy=  -0.180573446371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0114: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.2143: real time      1.2590
    ORTHCH:  cpu time      0.0882: real time      0.0887
       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      1.6559: real time      1.7035

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5482407E-03  (-0.5466376E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0353449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7023
  0.7023  0.7023

  free energy =  -0.180573501195E+04  energy without entropy=  -0.180573501195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8953: real time      0.9017
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2518: real time      1.2605

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.3923352E-04  (-0.6249126E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0353449 magnetization 

  free energy =  -0.180573505119E+04  energy without entropy=  -0.180573505119E+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      0.5840
    FORCOR:  cpu time      0.1003: real time      0.1006
    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  =     -1805.73505119 eV

  energy  without entropy=    -1805.73505119  energy(sigma->0) =    -1805.73505119
 
 d Force =-0.2435789E-01[-0.974E-01, 0.487E-01]  d Energy =-0.2396940E-01-0.388E-03
 d Force =-0.4603234E+00[-0.831E+00,-0.895E-01]  d Ewald  =-0.4603480E+00 0.246E-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     4.922013    1.256599
  FORCE total and by dimension   21.764936    4.010383
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.735051  see above
  kinetic energy EKIN   =        15.470072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.264979 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   402.751
 mean temperature <T/S>/<1/S>  :   402.751

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1961: real time      0.2092
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135977.24 KBytes
  max/ min on nodes  :       6985.30       4328.85

    ORTHCH:  cpu time      0.2235: real time      0.2250
     LOOP+:  cpu time      8.5537: real time      8.6627


--------------------------------------- Iteration    581(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9904: real time      3.0136
       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      3.1210: real time      3.1451

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2521728E-01  (-0.3668212E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0352467 magnetization 

  free energy =  -0.180570979468E+04  energy without entropy=  -0.180570979468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.3181: real time      0.3204
  RMM-DIIS:  cpu time      1.0771: real time      1.0846
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0540: real time      0.0542
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5836: real time      1.5945

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2251541E-02  (-0.2338449E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0353210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6827
  0.6827

  free energy =  -0.180571204622E+04  energy without entropy=  -0.180571204622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2421: real time      0.2446
  RMM-DIIS:  cpu time      1.2378: real time      1.2488
    ORTHCH:  cpu time      0.0634: real time      0.0637
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.1166: real time      0.1171
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7323: real time      1.7471

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5998353E-03  (-0.5939525E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0354647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878  0.6878

  free energy =  -0.180571264605E+04  energy without entropy=  -0.180571264605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   4)  ---------------------------------------


    POTLOK:  cpu time      0.5302: real time      0.5320
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      1.1934: real time      1.1975
  RMM-DIIS:  cpu time      0.8883: real time      0.8946
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      2.6799: real time      2.6924

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.4681529E-04  (-0.6137910E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0354647 magnetization 

  free energy =  -0.180571269287E+04  energy without entropy=  -0.180571269287E+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      0.5847: real time      0.5879
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1805.71269287 eV

  energy  without entropy=    -1805.71269287  energy(sigma->0) =    -1805.71269287
 
 d Force =-0.2269744E-01[-0.954E-01, 0.500E-01]  d Energy =-0.2235832E-01-0.339E-03
 d Force =-0.5830141E+00[-0.950E+00,-0.216E+00]  d Ewald  =-0.5830435E+00 0.294E-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     4.855371    1.257930
  FORCE total and by dimension   21.787982    3.970460
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.712693  see above
  kinetic energy EKIN   =        15.447454
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.265239 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1931: real time      0.2004
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135964.84 KBytes
  max/ min on nodes  :       6986.23       4326.07

    ORTHCH:  cpu time      0.2429: real time      0.2446
     LOOP+:  cpu time     10.4819: real time     10.5624


--------------------------------------- Iteration    582(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0635
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      3.0176: real time      3.0403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1529: real time      3.1768

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2245267E-01  (-0.4530870E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0350472 magnetization 

  free energy =  -0.180569019339E+04  energy without entropy=  -0.180569019339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0856
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2450: real time      0.2467
  RMM-DIIS:  cpu time      1.0589: real time      1.0661
    ORTHCH:  cpu time      0.0568: real time      0.0580
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5153: real time      1.5263

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2470344E-02  (-0.2556454E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0351896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7209
  0.7209

  free energy =  -0.180569266373E+04  energy without entropy=  -0.180569266373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2352: real time      0.2368
  RMM-DIIS:  cpu time      1.2295: real time      1.2404
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.6493: real time      1.6629

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.6472168E-03  (-0.6397707E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0353725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6780
  0.6780  0.6780

  free energy =  -0.180569331095E+04  energy without entropy=  -0.180569331095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2345: real time      0.2360
  RMM-DIIS:  cpu time      0.9318: real time      0.9381
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2951: real time      1.3037

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) :-0.5242979E-04  (-0.6483423E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0353725 magnetization 

  free energy =  -0.180569336338E+04  energy without entropy=  -0.180569336338E+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      0.5882: real time      0.5915
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1805.69336338 eV

  energy  without entropy=    -1805.69336338  energy(sigma->0) =    -1805.69336338
 
 d Force =-0.1968213E-01[-0.920E-01, 0.526E-01]  d Energy =-0.1932949E-01-0.353E-03
 d Force =-0.6852967E+00[-0.105E+01,-0.323E+00]  d Ewald  =-0.6853345E+00 0.378E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: 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     4.734674    1.258565
  FORCE total and by dimension   21.798981    3.887144
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.693363  see above
  kinetic energy EKIN   =        15.427855
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.265509 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1946: real time      0.2015
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135967.76 KBytes
  max/ min on nodes  :       6986.94       4326.84

    ORTHCH:  cpu time      0.2260: real time      0.2274
     LOOP+:  cpu time      8.9677: real time      9.0422


--------------------------------------- Iteration    583(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      4.2023: real time      4.2265
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      4.3266: real time      4.3515

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1795185E-01  (-0.3699636E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0350292 magnetization 

  free energy =  -0.180567535909E+04  energy without entropy=  -0.180567535909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0974: real time      0.0994
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0183: real time      1.0254
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4658: real time      1.4770

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2358255E-02  (-0.2425417E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0350575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361

  free energy =  -0.180567771735E+04  energy without entropy=  -0.180567771735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.3090: real time      1.3194
    ORTHCH:  cpu time      0.0640: real time      0.0648
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0684: real time      0.0687
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7449: real time      1.7584

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.6309120E-03  (-0.6263252E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0351093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  0.6069  0.6069

  free energy =  -0.180567834826E+04  energy without entropy=  -0.180567834826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0646
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2690: real time      0.2708
  RMM-DIIS:  cpu time      1.0090: real time      1.0156
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4173: real time      1.4268

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.4995355E-04  (-0.6240149E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0351093 magnetization 

  free energy =  -0.180567839821E+04  energy without entropy=  -0.180567839821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0608: real time      0.0612
    FORLOC:  cpu time      0.0449: real time      0.0450
    FORNL :  cpu time      0.6586: real time      0.6622
    FORCOR:  cpu time      0.1102: real time      0.1106
    FORHAR:  cpu time      0.0560: 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  =     -1805.67839821 eV

  energy  without entropy=    -1805.67839821  energy(sigma->0) =    -1805.67839821
 
 d Force =-0.1532325E-01[-0.873E-01, 0.567E-01]  d Energy =-0.1496516E-01-0.358E-03
 d Force =-0.7632270E+00[-0.112E+01,-0.407E+00]  d Ewald  =-0.7632697E+00 0.427E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0806: 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     4.564249    1.258747
  FORCE total and by dimension   21.802144    3.763569
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.678398  see above
  kinetic energy EKIN   =        15.412624
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.265774 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1959: real time      0.2238
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135974.65 KBytes
  max/ min on nodes  :       6987.99       4327.47

    ORTHCH:  cpu time      0.2403: real time      0.2417
     LOOP+:  cpu time     10.4328: real time     10.5378


--------------------------------------- Iteration    584(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.8826: real time      2.9019
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0100: real time      3.0301

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1181540E-01  (-0.3633820E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0349313 magnetization 

  free energy =  -0.180566653285E+04  energy without entropy=  -0.180566653285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0789: real time      1.0868
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4909: real time      1.5017

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2158977E-02  (-0.2223116E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0349541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5214
  0.5214

  free energy =  -0.180566869183E+04  energy without entropy=  -0.180566869183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      1.2015: real time      1.2102
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6133: real time      1.6248

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5510758E-03  (-0.5488168E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0349997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.6166  0.6166

  free energy =  -0.180566924291E+04  energy without entropy=  -0.180566924291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2881: real time      0.2897
  RMM-DIIS:  cpu time      0.8868: real time      0.8929
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3027: real time      1.3112

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.3939356E-04  (-0.5774393E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0349997 magnetization 

  free energy =  -0.180566928230E+04  energy without entropy=  -0.180566928230E+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      0.5808: real time      0.5841
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1805.66928230 eV

  energy  without entropy=    -1805.66928230  energy(sigma->0) =    -1805.66928230
 
 d Force =-0.9493374E-02[-0.811E-01, 0.621E-01]  d Energy =-0.9115911E-02-0.377E-03
 d Force =-0.8136575E+00[-0.116E+01,-0.463E+00]  d Ewald  =-0.8137202E+00 0.627E-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     4.352164    1.258247
  FORCE total and by dimension   21.793483    3.605887
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.669282  see above
  kinetic energy EKIN   =        15.403222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.266060 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1945: real time      0.2012
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135959.58 KBytes
  max/ min on nodes  :       6984.23       4323.91

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.7594: real time      8.8287


--------------------------------------- Iteration    585(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8383: real time      2.8583
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9620: real time      2.9828

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4237200E-02  (-0.2927859E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0347501 magnetization 

  free energy =  -0.180566500571E+04  energy without entropy=  -0.180566500571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0237: real time      1.0313
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4485

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1965934E-02  (-0.2046658E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0346950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4918
  0.4918

  free energy =  -0.180566697164E+04  energy without entropy=  -0.180566697164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.1994: real time      1.2078
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6105: real time      1.6215

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5050988E-03  (-0.5062589E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0348027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  0.6803  0.6803

  free energy =  -0.180566747674E+04  energy without entropy=  -0.180566747674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2329: real time      0.2344
  RMM-DIIS:  cpu time      0.8756: real time      0.8816
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2367: real time      1.2451

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2722127E-04  (-0.5386447E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0348027 magnetization 

  free energy =  -0.180566750396E+04  energy without entropy=  -0.180566750396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0490
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5811: real time      0.5845
    FORCOR:  cpu time      0.1013: real time      0.1021
    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  =     -1805.66750396 eV

  energy  without entropy=    -1805.66750396  energy(sigma->0) =    -1805.66750396
 
 d Force =-0.2154906E-02[-0.734E-01, 0.691E-01]  d Energy =-0.1778340E-02-0.377E-03
 d Force =-0.8349617E+00[-0.118E+01,-0.492E+00]  d Ewald  =-0.8350366E+00 0.749E-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     4.106270    1.257502
  FORCE total and by dimension   21.780570    3.423415
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.667504  see above
  kinetic energy EKIN   =        15.401161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.266343 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1955: real time      0.2012
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135955.10 KBytes
  max/ min on nodes  :       6983.12       4320.92

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6729: real time      8.7706


--------------------------------------- Iteration    586(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9789: real time      2.9995
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1041: real time      3.1257

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4789702E-02  (-0.2253153E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0343818 magnetization 

  free energy =  -0.180567226644E+04  energy without entropy=  -0.180567226644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.0239: real time      1.0312
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4484

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1815935E-02  (-0.1890409E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0343488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4572
  0.4572

  free energy =  -0.180567408238E+04  energy without entropy=  -0.180567408238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2323: real time      0.2354
  RMM-DIIS:  cpu time      1.2067: real time      1.2154
    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      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6329

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4647629E-03  (-0.4699727E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0344392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  0.6596  0.6596

  free energy =  -0.180567454714E+04  energy without entropy=  -0.180567454714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      0.8651: real time      0.8712
    ORTHCH:  cpu time      0.0579: real time      0.0581
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2219: real time      1.2304

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.2036511E-04  (-0.4962090E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0344392 magnetization 

  free energy =  -0.180567456751E+04  energy without entropy=  -0.180567456751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5804: real time      0.5838
    FORCOR:  cpu time      0.1013: real time      0.1018
    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  =     -1805.67456751 eV

  energy  without entropy=    -1805.67456751  energy(sigma->0) =    -1805.67456751
 
 d Force = 0.6706540E-02[-0.641E-01, 0.775E-01]  d Energy = 0.7063544E-02-0.357E-03
 d Force =-0.8268988E+00[-0.116E+01,-0.491E+00]  d Ewald  =-0.8269922E+00 0.933E-04


--------------------------------------------------------------------------------------------------------


    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     3.833015    1.256169
  FORCE total and by dimension   21.757492    3.219642
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.674568  see above
  kinetic energy EKIN   =        15.407951
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.266616 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1943: real time      0.2011
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135948.62 KBytes
  max/ min on nodes  :       6982.90       4318.27

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.7265: real time      8.7966


--------------------------------------- Iteration    587(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7761: real time      2.7954
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8987: real time      2.9189

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1515385E-01  (-0.2285031E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0338124 magnetization 

  free energy =  -0.180568970099E+04  energy without entropy=  -0.180568970099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0172: real time      1.0241
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4285: real time      1.4379

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1741625E-02  (-0.1812953E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0338215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5291
  0.5291

  free energy =  -0.180569144262E+04  energy without entropy=  -0.180569144262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.1998: real time      1.2085
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6130: real time      1.6242

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4349824E-03  (-0.4381433E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0338783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028  0.7028

  free energy =  -0.180569187760E+04  energy without entropy=  -0.180569187760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2309
  RMM-DIIS:  cpu time      0.8945: real time      0.9025
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2515: real time      1.2622

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2357189E-04  (-0.4724037E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0338783 magnetization 

  free energy =  -0.180569190117E+04  energy without entropy=  -0.180569190117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6287: real time      0.6321
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1805.69190117 eV

  energy  without entropy=    -1805.69190117  energy(sigma->0) =    -1805.69190117
 
 d Force = 0.1695471E-01[-0.535E-01, 0.874E-01]  d Energy = 0.1733367E-01-0.379E-03
 d Force =-0.7906871E+00[-0.112E+01,-0.461E+00]  d Ewald  =-0.7907903E+00 0.103E-03


--------------------------------------------------------------------------------------------------------


    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     3.541079    1.254670
  FORCE total and by dimension   21.731513    3.002415
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.691901  see above
  kinetic energy EKIN   =        15.424978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.266923 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1872: real time      0.2321
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135947.09 KBytes
  max/ min on nodes  :       6981.15       4321.00

    ORTHCH:  cpu time      0.2529: real time      0.2547
     LOOP+:  cpu time      8.6051: real time      8.7132


--------------------------------------- Iteration    588(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0640
    SETDIJ:  cpu time      0.0135: real time      0.0138
     EDDAV:  cpu time      3.0415: real time      3.0643
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1774: real time      3.2016

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2655702E-01  (-0.2324298E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0333391 magnetization 

  free energy =  -0.180571843462E+04  energy without entropy=  -0.180571843462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2416: real time      0.2432
  RMM-DIIS:  cpu time      1.0513: real time      1.0591
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4773: real time      1.4879

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1730941E-02  (-0.1843129E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0333088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  0.7316

  free energy =  -0.180572016556E+04  energy without entropy=  -0.180572016556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0106: real time      0.0144
    EDDIAG:  cpu time      0.2365: real time      0.2382
  RMM-DIIS:  cpu time      1.2126: real time      1.2216
    ORTHCH:  cpu time      0.0904: real time      0.0908
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0665: real time      0.0667
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6798: real time      1.6956

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4397715E-03  (-0.4402497E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0334347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7499
  0.7499  0.7499

  free energy =  -0.180572060533E+04  energy without entropy=  -0.180572060533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0723: real time      0.0728
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      0.8505: real time      0.8573
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2241: real time      1.2333

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2863017E-04  (-0.4802101E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0334347 magnetization 

  free energy =  -0.180572063396E+04  energy without entropy=  -0.180572063396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.5807: real time      0.5844
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1805.72063396 eV

  energy  without entropy=    -1805.72063396  energy(sigma->0) =    -1805.72063396
 
 d Force = 0.2843515E-01[-0.417E-01, 0.986E-01]  d Energy = 0.2873279E-01-0.298E-03
 d Force =-0.7290160E+00[-0.105E+01,-0.405E+00]  d Ewald  =-0.7291219E+00 0.106E-03


--------------------------------------------------------------------------------------------------------


    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     3.238674    1.252561
  FORCE total and by dimension   21.694996    3.002228
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.720634  see above
  kinetic energy EKIN   =        15.453457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.267177 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1872: real time      0.2363
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135946.18 KBytes
  max/ min on nodes  :       6980.62       4320.40

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.9049: real time      9.0339


--------------------------------------- Iteration    589(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8316: real time      2.8517
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9572: real time      2.9783

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3855414E-01  (-0.2102610E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0327070 magnetization 

  free energy =  -0.180575915947E+04  energy without entropy=  -0.180575915947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0811
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0743: real time      1.0819
    ORTHCH:  cpu time      0.0585: real time      0.0587
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5106: real time      1.5207

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1861111E-02  (-0.1939103E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0328063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  0.7736

  free energy =  -0.180576102058E+04  energy without entropy=  -0.180576102058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      1.2404: real time      1.2512
    ORTHCH:  cpu time      0.0594: real time      0.0603
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6584: real time      1.6726

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5221719E-03  (-0.5239248E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0329464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6731
  0.6731  0.6731

  free energy =  -0.180576154276E+04  energy without entropy=  -0.180576154276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0708: real time      0.0714
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8614: real time      0.8672
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2324: real time      1.2406

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3651563E-04  (-0.4745929E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0329464 magnetization 

  free energy =  -0.180576157927E+04  energy without entropy=  -0.180576157927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5779: real time      0.5862
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1805.76157927 eV

  energy  without entropy=    -1805.76157927  energy(sigma->0) =    -1805.76157927
 
 d Force = 0.4059972E-01[-0.296E-01, 0.111E+00]  d Energy = 0.4094531E-01-0.346E-03
 d Force =-0.6462500E+00[-0.965E+00,-0.328E+00]  d Ewald  =-0.6463469E+00 0.969E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     3.191900    1.250155
  FORCE total and by dimension   21.653319    3.035646
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.761579  see above
  kinetic energy EKIN   =        15.494072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.267507 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1867: real time      0.2249
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135937.45 KBytes
  max/ min on nodes  :       6980.42       4319.04

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6932: real time      8.8067


--------------------------------------- Iteration    590(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7324: real time      2.7510
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8562: real time      2.8757

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5075105E-01  (-0.3409878E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0316916 magnetization 

  free energy =  -0.180581229381E+04  energy without entropy=  -0.180581229381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0802
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0712: real time      1.0793
    ORTHCH:  cpu time      0.0699: real time      0.0705
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5151: real time      1.5272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2021549E-02  (-0.2086543E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0319898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6472
  0.6472

  free energy =  -0.180581431536E+04  energy without entropy=  -0.180581431536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.1910: real time      1.1993
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6032: real time      1.6140

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4967343E-03  (-0.4967178E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0322884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5816
  0.5816  0.5816

  free energy =  -0.180581481209E+04  energy without entropy=  -0.180581481209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2332: real time      0.2348
  RMM-DIIS:  cpu time      0.8698: real time      0.8758
    ORTHCH:  cpu time      0.0570: real time      0.0576
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2326: real time      1.2411

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4028337E-04  (-0.5346811E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0322884 magnetization 

  free energy =  -0.180581485238E+04  energy without entropy=  -0.180581485238E+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      0.5812: real time      0.5844
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1805.81485238 eV

  energy  without entropy=    -1805.81485238  energy(sigma->0) =    -1805.81485238
 
 d Force = 0.5289655E-01[-0.173E-01, 0.123E+00]  d Energy = 0.5327310E-01-0.377E-03
 d Force =-0.5475326E+00[-0.863E+00,-0.233E+00]  d Ewald  =-0.5476173E+00 0.847E-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     3.199939    1.247068
  FORCE total and by dimension   21.599856    3.038942
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.814852  see above
  kinetic energy EKIN   =        15.546942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.267910 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   399.544
 mean temperature <T/S>/<1/S>  :   399.544

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2004: real time      0.2120
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135928.58 KBytes
  max/ min on nodes  :       6980.88       4318.36

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.5572: real time      8.6296


--------------------------------------- Iteration    591(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9004: real time      2.9204
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0220: real time      3.0428

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6258811E-01  (-0.3010913E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0307792 magnetization 

  free energy =  -0.180587740020E+04  energy without entropy=  -0.180587740020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0184: real time      1.0257
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4315: real time      1.4414

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1936122E-02  (-0.2000296E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0311321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4834
  0.4834

  free energy =  -0.180587933632E+04  energy without entropy=  -0.180587933632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2580: real time      0.2595
  RMM-DIIS:  cpu time      1.2207: real time      1.2301
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0638: real time      0.0642
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6775: real time      1.6897

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4970537E-03  (-0.4990489E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0314321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6294
  0.6294  0.6294

  free energy =  -0.180587983338E+04  energy without entropy=  -0.180587983338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0640
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2677: real time      0.2698
  RMM-DIIS:  cpu time      0.9834: real time      0.9914
    ORTHCH:  cpu time      0.0625: real time      0.0628
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.3931: real time      1.4046

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2929878E-04  (-0.5100351E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0314321 magnetization 

  free energy =  -0.180587986268E+04  energy without entropy=  -0.180587986268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0648: real time      0.0655
    FORLOC:  cpu time      0.0472: real time      0.0474
    FORNL :  cpu time      0.6956: real time      0.7009
    FORCOR:  cpu time      0.1166: real time      0.1218
    FORHAR:  cpu time      0.0606: real time      0.0609
    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  =     -1805.87986268 eV

  energy  without entropy=    -1805.87986268  energy(sigma->0) =    -1805.87986268
 
 d Force = 0.6459303E-01[-0.595E-02, 0.135E+00]  d Energy = 0.6501030E-01-0.417E-03
 d Force =-0.4390941E+00[-0.752E+00,-0.126E+00]  d Ewald  =-0.4391518E+00 0.577E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0845: 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     3.180009    1.243422
  FORCE total and by dimension   21.536708    3.011652
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.879863  see above
  kinetic energy EKIN   =        15.611463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.268399 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2096: real time      0.2393
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135932.08 KBytes
  max/ min on nodes  :       6979.65       4319.09

    ORTHCH:  cpu time      0.2626: real time      0.2651
     LOOP+:  cpu time      9.1002: real time      9.2108


--------------------------------------- Iteration    592(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0646
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time      3.1585: real time      3.1830
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0581: real time      0.0584
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2981: real time      3.3235

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7275784E-01  (-0.2770990E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0294689 magnetization 

  free energy =  -0.180595259122E+04  energy without entropy=  -0.180595259122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2462: real time      0.2478
  RMM-DIIS:  cpu time      1.0662: real time      1.0738
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0541: real time      0.0543
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5019: real time      1.5122

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1982921E-02  (-0.2087257E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0301719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4804
  0.4804

  free energy =  -0.180595457414E+04  energy without entropy=  -0.180595457414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2368: real time      0.2383
  RMM-DIIS:  cpu time      1.2358: real time      1.2447
    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      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6580: real time      1.6695

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5272471E-03  (-0.5332197E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0307192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7434
  0.7434  0.7434

  free energy =  -0.180595510139E+04  energy without entropy=  -0.180595510139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0832
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      0.9626: real time      0.9691
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3440: real time      1.3575

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.1561491E-04  (-0.5775861E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0307192 magnetization 

  free energy =  -0.180595511700E+04  energy without entropy=  -0.180595511700E+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      0.5851: real time      0.5885
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1805.95511700 eV

  energy  without entropy=    -1805.95511700  energy(sigma->0) =    -1805.95511700
 
 d Force = 0.7488088E-01[ 0.388E-02, 0.146E+00]  d Energy = 0.7525433E-01-0.373E-03
 d Force =-0.3274733E+00[-0.639E+00,-0.155E-01]  d Ewald  =-0.3275021E+00 0.288E-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     3.259533    1.239274
  FORCE total and by dimension   21.464849    2.952937
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.955117  see above
  kinetic energy EKIN   =        15.686229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.268888 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1977: real time      0.2042
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.21 KBytes
  max/ min on nodes  :       6979.91       4318.80

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      9.1529: real time      9.2309


--------------------------------------- Iteration    593(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0711
    SETDIJ:  cpu time      0.0153: real time      0.0154
     EDDAV:  cpu time      2.8052: real time      2.8244
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9450: real time      2.9652

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8071248E-01  (-0.2795719E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0286625 magnetization 

  free energy =  -0.180603581387E+04  energy without entropy=  -0.180603581387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.0231: real time      1.0302
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4368: real time      1.4464

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2036371E-02  (-0.2108798E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0292350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4767
  0.4767

  free energy =  -0.180603785024E+04  energy without entropy=  -0.180603785024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.2107: real time      1.2260
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6225: real time      1.6404

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5597915E-03  (-0.5620386E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0296529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  0.6886  0.6886

  free energy =  -0.180603841003E+04  energy without entropy=  -0.180603841003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.9198: real time      0.9270
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2798: real time      1.2894

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.2699269E-04  (-0.5699783E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0296529 magnetization 

  free energy =  -0.180603843702E+04  energy without entropy=  -0.180603843702E+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      0.5869: real time      0.5901
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1806.03843702 eV

  energy  without entropy=    -1806.03843702  energy(sigma->0) =    -1806.03843702
 
 d Force = 0.8290517E-01[ 0.110E-01, 0.155E+00]  d Energy = 0.8332002E-01-0.415E-03
 d Force =-0.2190862E+00[-0.532E+00, 0.936E-01]  d Ewald  =-0.2190817E+00-0.442E-05


--------------------------------------------------------------------------------------------------------


    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     3.387564    1.234834
  FORCE total and by dimension   21.387947    2.867780
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.038437  see above
  kinetic energy EKIN   =        15.768985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.269453 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1935: real time      0.2000
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135936.22 KBytes
  max/ min on nodes  :       6977.55       4317.95

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.6345: real time      8.7103


--------------------------------------- Iteration    594(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7866: real time      2.8054
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9120: real time      2.9316

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8584684E-01  (-0.3374487E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0276589 magnetization 

  free energy =  -0.180612425687E+04  energy without entropy=  -0.180612425687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0172: real time      1.0241
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0666: real time      0.0669
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4456: real time      1.4552

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1987654E-02  (-0.2057884E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0282300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143

  free energy =  -0.180612624452E+04  energy without entropy=  -0.180612624452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0899
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.2612: real time      1.2705
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7023: real time      1.7144

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4909245E-03  (-0.4894412E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0287209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6988
  0.6988  0.6988

  free energy =  -0.180612673544E+04  energy without entropy=  -0.180612673544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2314: real time      0.2334
  RMM-DIIS:  cpu time      0.8637: real time      0.8699
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2235: real time      1.2325

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.3406144E-04  (-0.5429480E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0287209 magnetization 

  free energy =  -0.180612676951E+04  energy without entropy=  -0.180612676951E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0427
    FORNL :  cpu time      0.6030: real time      0.6272
    FORCOR:  cpu time      0.1003: real time      0.1006
    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  =     -1806.12676951 eV

  energy  without entropy=    -1806.12676951  energy(sigma->0) =    -1806.12676951
 
 d Force = 0.8790000E-01[ 0.151E-01, 0.161E+00]  d Energy = 0.8833248E-01-0.432E-03
 d Force =-0.1197057E+00[-0.434E+00, 0.195E+00]  d Ewald  =-0.1196641E+00-0.415E-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     3.507508    1.230544
  FORCE total and by dimension   21.313644    2.826431
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.126770  see above
  kinetic energy EKIN   =        15.856719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  410.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.270051 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1947: real time      0.2011
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135931.88 KBytes
  max/ min on nodes  :       6978.32       4320.10

    ORTHCH:  cpu time      0.2237: real time      0.2253
     LOOP+:  cpu time      8.6484: real time      8.7417


--------------------------------------- Iteration    595(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.1252: real time      3.1488
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0568: real time      0.0571
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2548: real time      3.2793

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.8773290E-01  (-0.2249035E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0265888 magnetization 

  free energy =  -0.180621446835E+04  energy without entropy=  -0.180621446835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2480: real time      0.2497
  RMM-DIIS:  cpu time      1.0769: real time      1.0845
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0539: real time      0.0541
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5119: real time      1.5223

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1778765E-02  (-0.1880666E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0271646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  0.7927

  free energy =  -0.180621624711E+04  energy without entropy=  -0.180621624711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2364: real time      0.2385
  RMM-DIIS:  cpu time      1.2183: real time      1.2269
    ORTHCH:  cpu time      0.0574: real time      0.0576
       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      1.6372: real time      1.6490

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4815307E-03  (-0.4772895E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0276167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244  0.7244

  free energy =  -0.180621672864E+04  energy without entropy=  -0.180621672864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      0.8505: real time      0.8565
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2099: real time      1.2182

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3586921E-04  (-0.4720205E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0276167 magnetization 

  free energy =  -0.180621676451E+04  energy without entropy=  -0.180621676451E+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      0.5845: real time      0.5877
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1806.21676451 eV

  energy  without entropy=    -1806.21676451  energy(sigma->0) =    -1806.21676451
 
 d Force = 0.8959291E-01[ 0.157E-01, 0.163E+00]  d Energy = 0.8999501E-01-0.402E-03
 d Force =-0.3407014E-01[-0.352E+00, 0.284E+00]  d Ewald  =-0.3399406E-01-0.761E-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     3.616863    1.226473
  FORCE total and by dimension   21.243135    2.815468
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.216765  see above
  kinetic energy EKIN   =        15.946143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.270622 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1976: real time      0.2034
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.71 KBytes
  max/ min on nodes  :       6977.58       4320.22

    ORTHCH:  cpu time      0.2255: real time      0.2269
     LOOP+:  cpu time      8.9670: real time      9.0382


--------------------------------------- Iteration    596(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9823: real time      3.0026
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1063: real time      3.1273

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.8570657E-01  (-0.2649329E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0249310 magnetization 

  free energy =  -0.180630243521E+04  energy without entropy=  -0.180630243521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0837
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0885: real time      1.0966
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5238: real time      1.5345

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1872473E-02  (-0.1954056E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0259777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7293
  0.7293

  free energy =  -0.180630430769E+04  energy without entropy=  -0.180630430769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.2083: real time      1.2167
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0536: real time      0.0539
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6245: real time      1.6355

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4536753E-03  (-0.4545793E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0266238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5952
  0.5952  0.5952

  free energy =  -0.180630476136E+04  energy without entropy=  -0.180630476136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8462: real time      0.8521
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2054: real time      1.2136

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.3698748E-04  (-0.4704057E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0266238 magnetization 

  free energy =  -0.180630479835E+04  energy without entropy=  -0.180630479835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5827: real time      0.5861
    FORCOR:  cpu time      0.1026: real time      0.1030
    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  =     -1806.30479835 eV

  energy  without entropy=    -1806.30479835  energy(sigma->0) =    -1806.30479835
 
 d Force = 0.8758510E-01[ 0.124E-01, 0.163E+00]  d Energy = 0.8803384E-01-0.449E-03
 d Force = 0.3436704E-01[-0.287E+00, 0.356E+00]  d Ewald  = 0.3447727E-01-0.110E-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     3.717430    1.223358
  FORCE total and by dimension   21.189182    2.790744
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.304798  see above
  kinetic energy EKIN   =        16.033584
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.271214 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1877: real time      0.2295
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135931.62 KBytes
  max/ min on nodes  :       6976.52       4317.70

    ORTHCH:  cpu time      0.2218: real time      0.2234
     LOOP+:  cpu time      8.7996: real time      8.9300


--------------------------------------- Iteration    597(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time      2.8565: real time      2.8770
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9798: real time      3.0011

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8007830E-01  (-0.2152761E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0239824 magnetization 

  free energy =  -0.180638483966E+04  energy without entropy=  -0.180638483966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0892
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0236: real time      1.0302
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0017
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4611: real time      1.4715

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1887790E-02  (-0.1941788E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0247796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5381
  0.5381

  free energy =  -0.180638672745E+04  energy without entropy=  -0.180638672745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.2132: real time      1.2212
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6347

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5043115E-03  (-0.5075090E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0252761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5917
  0.5917  0.5917

  free energy =  -0.180638723176E+04  energy without entropy=  -0.180638723176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8701: real time      0.8759
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2296: real time      1.2377

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3319175E-04  (-0.4779307E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0252761 magnetization 

  free energy =  -0.180638726495E+04  energy without entropy=  -0.180638726495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5841: real time      0.5873
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1806.38726495 eV

  energy  without entropy=    -1806.38726495  energy(sigma->0) =    -1806.38726495
 
 d Force = 0.8188196E-01[ 0.547E-02, 0.158E+00]  d Energy = 0.8246660E-01-0.585E-03
 d Force = 0.8368225E-01[-0.242E+00, 0.409E+00]  d Ewald  = 0.8381930E-01-0.137E-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     3.807678    1.221690
  FORCE total and by dimension   21.160289    2.747543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.387265  see above
  kinetic energy EKIN   =        16.115372
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.271893 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1981: real time      0.2040
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135934.62 KBytes
  max/ min on nodes  :       6977.95       4316.66

    ORTHCH:  cpu time      0.2685: real time      0.2699
     LOOP+:  cpu time      8.6887: real time      8.7540


--------------------------------------- Iteration    598(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0704: real time      0.0710
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      3.4115: real time      3.4332
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.5468: real time      3.5694

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.7152325E-01  (-0.2911657E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0227398 magnetization 

  free energy =  -0.180645875501E+04  energy without entropy=  -0.180645875501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0122: real time      1.0196
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4216: real time      1.4314

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1835709E-02  (-0.1952257E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0236904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5405
  0.5405

  free energy =  -0.180646059072E+04  energy without entropy=  -0.180646059072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2293
  RMM-DIIS:  cpu time      1.1911: real time      1.2000
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5973: real time      1.6089

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4430498E-03  (-0.4511081E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0243806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  0.7683  0.7683

  free energy =  -0.180646103377E+04  energy without entropy=  -0.180646103377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      0.9225: real time      0.9291
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2799: real time      1.2891

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.1492688E-04  (-0.5418764E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0243806 magnetization 

  free energy =  -0.180646104870E+04  energy without entropy=  -0.180646104870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5797: real time      0.5838
    FORCOR:  cpu time      0.1098: real time      0.1102
    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  =     -1806.46104870 eV

  energy  without entropy=    -1806.46104870  energy(sigma->0) =    -1806.46104870
 
 d Force = 0.7326181E-01[-0.408E-02, 0.151E+00]  d Energy = 0.7378375E-01-0.522E-03
 d Force = 0.1134421E+00[-0.216E+00, 0.443E+00]  d Ewald  = 0.1136085E+00-0.166E-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     3.890051    1.221901
  FORCE total and by dimension   21.163939    2.691324
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.461049  see above
  kinetic energy EKIN   =        16.188605
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.272443 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1860: real time      0.2259
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135944.69 KBytes
  max/ min on nodes  :       6977.21       4313.45

    ORTHCH:  cpu time      0.2527: real time      0.2546
     LOOP+:  cpu time      9.2160: real time      9.3205


--------------------------------------- Iteration    599(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0648
    SETDIJ:  cpu time      0.0145: real time      0.0146
     EDDAV:  cpu time      3.0339: real time      3.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1716: real time      3.1957

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6122247E-01  (-0.2193125E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0220396 magnetization 

  free energy =  -0.180652225624E+04  energy without entropy=  -0.180652225624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0607
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2479: real time      0.2496
  RMM-DIIS:  cpu time      1.1021: real time      1.1096
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0540: real time      0.0544
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5373: real time      1.5480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1706507E-02  (-0.1786239E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0227144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5222
  0.5222

  free energy =  -0.180652396274E+04  energy without entropy=  -0.180652396274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0810
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2413: real time      0.2428
  RMM-DIIS:  cpu time      1.2365: real time      1.2458
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6772: real time      1.6942

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4130121E-03  (-0.4225127E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0231141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  0.7098  0.7098

  free energy =  -0.180652437576E+04  energy without entropy=  -0.180652437576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2956: real time      0.2981
  RMM-DIIS:  cpu time      0.8796: real time      0.8859
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3044: real time      1.3139

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.1859432E-04  (-0.4778419E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0231141 magnetization 

  free energy =  -0.180652439435E+04  energy without entropy=  -0.180652439435E+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      0.5876: real time      0.5910
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.52439435 eV

  energy  without entropy=    -1806.52439435  energy(sigma->0) =    -1806.52439435
 
 d Force = 0.6286680E-01[-0.151E-01, 0.141E+00]  d Energy = 0.6334565E-01-0.479E-03
 d Force = 0.1243631E+00[-0.210E+00, 0.458E+00]  d Ewald  = 0.1245426E+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     3.966849    1.224394
  FORCE total and by dimension   21.207130    2.621108
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.524394  see above
  kinetic energy EKIN   =        16.251530
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.272864 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1908: real time      0.2057
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.65 KBytes
  max/ min on nodes  :       6976.42       4313.97

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      9.0399: real time      9.1258


--------------------------------------- Iteration    600(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      2.8328: real time      2.8530
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9562: real time      2.9773

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.4998826E-01  (-0.1996626E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0206063 magnetization 

  free energy =  -0.180657436402E+04  energy without entropy=  -0.180657436402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.0421: real time      1.0494
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4553: real time      1.4653

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1911717E-02  (-0.1981236E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0215095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5743
  0.5743

  free energy =  -0.180657627573E+04  energy without entropy=  -0.180657627573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0874
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2580: real time      0.2649
  RMM-DIIS:  cpu time      1.2113: real time      1.2195
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6788: real time      1.6953

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5103883E-03  (-0.5197303E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0221826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6411
  0.6411  0.6411

  free energy =  -0.180657678612E+04  energy without entropy=  -0.180657678612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.8393: real time      1.3986
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2004: real time      1.7619

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.2600697E-04  (-0.5033786E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0221826 magnetization 

  free energy =  -0.180657681213E+04  energy without entropy=  -0.180657681213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5772: real time      0.5854
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.57681213 eV

  energy  without entropy=    -1806.57681213  energy(sigma->0) =    -1806.57681213
 
 d Force = 0.5191105E-01[-0.265E-01, 0.130E+00]  d Energy = 0.5241778E-01-0.507E-03
 d Force = 0.1182560E+00[-0.220E+00, 0.456E+00]  d Ewald  = 0.1184526E+00-0.197E-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     4.036421    1.229120
  FORCE total and by dimension   21.288978    2.633315
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.576812  see above
  kinetic energy EKIN   =        16.303588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.273224 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   413.367
 mean temperature <T/S>/<1/S>  :   413.367

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1974: real time      0.2328
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135926.73 KBytes
  max/ min on nodes  :       6975.34       4312.67

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.6313: real time      9.2910


--------------------------------------- Iteration    601(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9409: real time      2.9647
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0726: real time      3.0972

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.4006416E-01  (-0.2720267E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0198455 magnetization 

  free energy =  -0.180661685028E+04  energy without entropy=  -0.180661685028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2570: real time      0.2587
  RMM-DIIS:  cpu time      1.0938: real time      1.1039
    ORTHCH:  cpu time      0.0693: real time      0.0697
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0577: real time      0.0603
    MIXING:  cpu time      0.0011: real time      0.7446
    --------------------------------------------
      LOOP:  cpu time      1.5553: real time      2.3143

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1842483E-02  (-0.1928458E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0203474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  0.6687

  free energy =  -0.180661869276E+04  energy without entropy=  -0.180661869276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2408: real time      0.2424
  RMM-DIIS:  cpu time      1.2466: real time      1.2555
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0530: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6738: real time      1.6853

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4284612E-03  (-0.4327942E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0207323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571  0.6571

  free energy =  -0.180661912122E+04  energy without entropy=  -0.180661912122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2363: real time      0.2378
  RMM-DIIS:  cpu time      0.8707: real time      0.8770
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2361: real time      1.2447

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3057556E-04  (-0.4928891E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0207323 magnetization 

  free energy =  -0.180661915180E+04  energy without entropy=  -0.180661915180E+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      0.5862: real time      0.5894
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1806.61915180 eV

  energy  without entropy=    -1806.61915180  energy(sigma->0) =    -1806.61915180
 
 d Force = 0.4181311E-01[-0.365E-01, 0.120E+00]  d Energy = 0.4233967E-01-0.527E-03
 d Force = 0.9720001E-01[-0.244E+00, 0.439E+00]  d Ewald  = 0.9740437E-01-0.204E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     4.107855    1.236202
  FORCE total and by dimension   21.411641    2.778292
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.619152  see above
  kinetic energy EKIN   =        16.345632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.273520 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.2032: real time      0.2095
    FEWALD:  cpu time      0.0143: real time      0.0143

 real space projection operators:
  total allocation   :     135929.37 KBytes
  max/ min on nodes  :       6974.71       4310.65

    ORTHCH:  cpu time      0.2552: real time      0.2566
     LOOP+:  cpu time      8.9354: real time      9.7578


--------------------------------------- Iteration    602(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7684: real time      2.7877
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8935: real time      2.9136

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3217903E-01  (-0.2365778E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0188515 magnetization 

  free energy =  -0.180665130025E+04  energy without entropy=  -0.180665130025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      1.0184: real time      1.0257
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4428

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1877237E-02  (-0.1986338E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0193198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  0.6687

  free energy =  -0.180665317749E+04  energy without entropy=  -0.180665317749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2336
  RMM-DIIS:  cpu time      1.1901: real time      1.2000
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6039: real time      1.6170

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4375167E-03  (-0.4443667E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0197553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188  0.6188

  free energy =  -0.180665361501E+04  energy without entropy=  -0.180665361501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2316: real time      0.2415
  RMM-DIIS:  cpu time      0.8848: real time      0.8909
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2434: real time      1.2603

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.3122211E-04  (-0.5025638E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0197553 magnetization 

  free energy =  -0.180665364623E+04  energy without entropy=  -0.180665364623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5810: real time      0.5844
    FORCOR:  cpu time      0.0999: real time      0.1003
    FORHAR:  cpu time      0.0493: real time      0.0495
    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  =     -1806.65364623 eV

  energy  without entropy=    -1806.65364623  energy(sigma->0) =    -1806.65364623
 
 d Force = 0.3403805E-01[-0.439E-01, 0.112E+00]  d Energy = 0.3449443E-01-0.456E-03
 d Force = 0.6333367E-01[-0.281E+00, 0.408E+00]  d Ewald  = 0.6355167E-01-0.218E-03


--------------------------------------------------------------------------------------------------------


    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     4.179478    1.244811
  FORCE total and by dimension   21.560760    2.937039
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.653646  see above
  kinetic energy EKIN   =        16.379962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.273684 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1932: real time      0.1998
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135923.62 KBytes
  max/ min on nodes  :       6972.24       4307.91

    ORTHCH:  cpu time      0.2863: real time      0.2879
     LOOP+:  cpu time      8.5778: real time      8.6557


--------------------------------------- Iteration    603(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7643: real time      2.7833
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8877: real time      2.9075

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2707568E-01  (-0.2869149E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0175158 magnetization 

  free energy =  -0.180668069068E+04  energy without entropy=  -0.180668069068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0896: real time      0.0901
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2267: real time      0.2284
  RMM-DIIS:  cpu time      1.0251: real time      1.0319
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4631: real time      1.4727

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2277971E-02  (-0.2396420E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0179164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  0.6123

  free energy =  -0.180668296866E+04  energy without entropy=  -0.180668296866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.2066: real time      1.2150
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6179: real time      1.6288

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5944244E-03  (-0.5986760E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0181787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788  0.6788

  free energy =  -0.180668356308E+04  energy without entropy=  -0.180668356308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.9083: real time      0.9148
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2657: real time      1.2746

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.3099978E-04  (-0.5977379E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0181787 magnetization 

  free energy =  -0.180668359408E+04  energy without entropy=  -0.180668359408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5829: real time      0.5862
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1806.68359408 eV

  energy  without entropy=    -1806.68359408  energy(sigma->0) =    -1806.68359408
 
 d Force = 0.2954677E-01[-0.478E-01, 0.107E+00]  d Energy = 0.2994785E-01-0.401E-03
 d Force = 0.1807945E-01[-0.330E+00, 0.366E+00]  d Ewald  = 0.1830793E-01-0.228E-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     4.248491    1.254038
  FORCE total and by dimension   21.720581    3.196915
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.683594  see above
  kinetic energy EKIN   =        16.409825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.273769 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1930: real time      0.2011
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135921.23 KBytes
  max/ min on nodes  :       6973.98       4305.25

    ORTHCH:  cpu time      0.2222: real time      0.2238
     LOOP+:  cpu time      8.5772: real time      8.6449


--------------------------------------- Iteration    604(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7905: real time      2.8099
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9129: real time      2.9330

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2612577E-01  (-0.4222547E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0157141 magnetization 

  free energy =  -0.180670968884E+04  energy without entropy=  -0.180670968884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1009: real time      0.1014
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2399: real time      0.2414
  RMM-DIIS:  cpu time      1.0192: real time      1.0265
    ORTHCH:  cpu time      0.0569: real time      0.0571
       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      1.4828: real time      1.4927

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2528513E-02  (-0.2678431E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0164365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  0.6121

  free energy =  -0.180671221736E+04  energy without entropy=  -0.180671221736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.2338: real time      1.2425
    ORTHCH:  cpu time      0.0594: real time      0.0596
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6465: real time      1.6579

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.6108627E-03  (-0.6061571E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0170245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  0.7600  0.7600

  free energy =  -0.180671282822E+04  energy without entropy=  -0.180671282822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      0.9073: real time      0.9138
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2633: real time      1.2730

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.3397198E-04  (-0.7140041E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0170245 magnetization 

  free energy =  -0.180671286219E+04  energy without entropy=  -0.180671286219E+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      0.6143: real time      0.6177
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1806.71286219 eV

  energy  without entropy=    -1806.71286219  energy(sigma->0) =    -1806.71286219
 
 d Force = 0.2889420E-01[-0.477E-01, 0.105E+00]  d Energy = 0.2926811E-01-0.374E-03
 d Force =-0.3800435E-01[-0.390E+00, 0.314E+00]  d Ewald  =-0.3776272E-01-0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: 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     4.318585    1.263122
  FORCE total and by dimension   21.877923    3.377168
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0102

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.712862  see above
  kinetic energy EKIN   =        16.439024
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.273838 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1864: real time      0.2129
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135913.91 KBytes
  max/ min on nodes  :       6974.35       4304.86

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6757: real time      8.7820


--------------------------------------- Iteration    605(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7722: real time      2.7910
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8959: real time      2.9156

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2946839E-01  (-0.3293462E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0145925 magnetization 

  free energy =  -0.180674229661E+04  energy without entropy=  -0.180674229661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0724: real time      1.0799
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4853: real time      1.4956

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2253363E-02  (-0.2358607E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0150033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5351
  0.5351

  free energy =  -0.180674454997E+04  energy without entropy=  -0.180674454997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2322: real time      0.2343
  RMM-DIIS:  cpu time      1.2850: real time      1.2950
    ORTHCH:  cpu time      0.0628: real time      0.0633
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0641: real time      0.0645
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7170: real time      1.7306

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5680801E-03  (-0.5691352E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0152554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6753
  0.6753  0.6753

  free energy =  -0.180674511805E+04  energy without entropy=  -0.180674511805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0650
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2698: real time      0.2718
  RMM-DIIS:  cpu time      0.9882: real time      0.9951
    ORTHCH:  cpu time      0.0603: real time      0.0608
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3969: real time      1.4069

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) :-0.3171953E-04  (-0.6382829E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0152554 magnetization 

  free energy =  -0.180674514977E+04  energy without entropy=  -0.180674514977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0594: real time      0.0597
    FORLOC:  cpu time      0.0432: real time      0.0434
    FORNL :  cpu time      0.6367: real time      0.6404
    FORCOR:  cpu time      0.1068: real time      0.1073
    FORHAR:  cpu time      0.0545: real time      0.0547
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.74514977 eV

  energy  without entropy=    -1806.74514977  energy(sigma->0) =    -1806.74514977
 
 d Force = 0.3178947E-01[-0.444E-01, 0.108E+00]  d Energy = 0.3228758E-01-0.498E-03
 d Force =-0.1051513E+00[-0.462E+00, 0.251E+00]  d Ewald  =-0.1048868E+00-0.265E-03


--------------------------------------------------------------------------------------------------------


    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     4.392043    1.271112
  FORCE total and by dimension   22.016299    3.463957
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.745150  see above
  kinetic energy EKIN   =        16.471067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.274082 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.2025: real time      0.2101
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135907.91 KBytes
  max/ min on nodes  :       6972.85       4305.73

    ORTHCH:  cpu time      0.2359: real time      0.2374
     LOOP+:  cpu time      8.9455: real time      9.0179


--------------------------------------- Iteration    606(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      3.0035: real time      3.0243
       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      3.1291: real time      3.1506

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3517472E-01  (-0.3270061E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0128426 magnetization 

  free energy =  -0.180678029277E+04  energy without entropy=  -0.180678029277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0875
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2969: real time      0.2987
  RMM-DIIS:  cpu time      1.0376: real time      1.0444
    ORTHCH:  cpu time      0.0573: real time      0.0576
       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      1.5403: real time      1.5537

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2188097E-02  (-0.2292408E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0132736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5277
  0.5277

  free energy =  -0.180678248087E+04  energy without entropy=  -0.180678248087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.2156: real time      1.2238
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6317: real time      1.6425

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5566871E-03  (-0.5595815E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0136449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  0.6998  0.6998

  free energy =  -0.180678303756E+04  energy without entropy=  -0.180678303756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      0.8876: real time      0.8935
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2471: real time      1.2551

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2953784E-04  (-0.6073277E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0136449 magnetization 

  free energy =  -0.180678306710E+04  energy without entropy=  -0.180678306710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5848: real time      0.5880
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1806.78306710 eV

  energy  without entropy=    -1806.78306710  energy(sigma->0) =    -1806.78306710
 
 d Force = 0.3739046E-01[-0.385E-01, 0.113E+00]  d Energy = 0.3791733E-01-0.527E-03
 d Force =-0.1842024E+00[-0.546E+00, 0.177E+00]  d Ewald  =-0.1839261E+00-0.276E-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     4.464627    1.277141
  FORCE total and by dimension   22.120725    3.450217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.783067  see above
  kinetic energy EKIN   =        16.508635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.274432 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1863: real time      0.2316
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135898.35 KBytes
  max/ min on nodes  :       6976.29       4305.95

    ORTHCH:  cpu time      0.2245: real time      0.2262
     LOOP+:  cpu time      8.8929: real time      9.0041


--------------------------------------- Iteration    607(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8478: real time      2.8741
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9707: real time      2.9977

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.4214679E-01  (-0.3024698E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0110365 magnetization 

  free energy =  -0.180682518435E+04  energy without entropy=  -0.180682518435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2342: real time      0.2356
  RMM-DIIS:  cpu time      1.0179: real time      1.0250
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4348: real time      1.4444

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2161286E-02  (-0.2276971E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0114275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6242
  0.6242

  free energy =  -0.180682734563E+04  energy without entropy=  -0.180682734563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2329: real time      0.2349
  RMM-DIIS:  cpu time      1.2860: real time      1.2947
    ORTHCH:  cpu time      0.0605: real time      0.0608
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0582: real time      0.0586
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7096: real time      1.7218

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5699246E-03  (-0.5710179E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0116062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  0.7319  0.7319

  free energy =  -0.180682791556E+04  energy without entropy=  -0.180682791556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2491: real time      0.2507
  RMM-DIIS:  cpu time      0.9655: real time      0.9724
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3464: real time      1.3557

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.3208713E-04  (-0.6001324E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0116062 magnetization 

  free energy =  -0.180682794764E+04  energy without entropy=  -0.180682794764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0538: real time      0.0541
    FORLOC:  cpu time      0.0391: real time      0.0393
    FORNL :  cpu time      0.6245: real time      0.6279
    FORCOR:  cpu time      0.1063: real time      0.1067
    FORHAR:  cpu time      0.0623: real time      0.0625
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.82794764 eV

  energy  without entropy=    -1806.82794764  energy(sigma->0) =    -1806.82794764
 
 d Force = 0.4437485E-01[-0.319E-01, 0.121E+00]  d Energy = 0.4488055E-01-0.506E-03
 d Force =-0.2758231E+00[-0.643E+00, 0.915E-01]  d Ewald  =-0.2755466E+00-0.277E-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     4.536077    1.281025
  FORCE total and by dimension   22.188005    3.521354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.827948  see above
  kinetic energy EKIN   =        16.553094
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.274853 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1975: real time      0.2046
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135918.11 KBytes
  max/ min on nodes  :       6975.61       4307.20

    ORTHCH:  cpu time      0.2291: real time      0.2304
     LOOP+:  cpu time      8.8812: real time      8.9564


--------------------------------------- Iteration    608(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9397: real time      2.9595
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.0652: real time      3.0857

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4896669E-01  (-0.3473693E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0085157 magnetization 

  free energy =  -0.180687688225E+04  energy without entropy=  -0.180687688225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      1.0264: real time      1.0332
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4485

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2168340E-02  (-0.2261057E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0092695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7133
  0.7133

  free energy =  -0.180687905059E+04  energy without entropy=  -0.180687905059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2339: real time      0.2359
  RMM-DIIS:  cpu time      1.2061: real time      1.2156
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6217: real time      1.6344

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.5125588E-03  (-0.5077802E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0097330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7284
  0.7284  0.7284

  free energy =  -0.180687956315E+04  energy without entropy=  -0.180687956315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2331: real time      0.2415
  RMM-DIIS:  cpu time      0.9225: real time      0.9288
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2840: real time      1.2995

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.4311485E-04  (-0.5912687E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0097330 magnetization 

  free energy =  -0.180687960626E+04  energy without entropy=  -0.180687960626E+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      0.5887: real time      0.5925
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1806.87960626 eV

  energy  without entropy=    -1806.87960626  energy(sigma->0) =    -1806.87960626
 
 d Force = 0.5117124E-01[-0.256E-01, 0.128E+00]  d Energy = 0.5165862E-01-0.487E-03
 d Force =-0.3798384E+00[-0.753E+00,-0.652E-02]  d Ewald  =-0.3795513E+00-0.287E-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     4.604207    1.282720
  FORCE total and by dimension   22.217371    3.681585
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.879606  see above
  kinetic energy EKIN   =        16.604265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.275341 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1956: real time      0.2013
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135922.05 KBytes
  max/ min on nodes  :       6975.42       4306.60

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.7634: real time      8.8377


--------------------------------------- Iteration    609(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7899: real time      2.8088
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9124: real time      2.9323

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5436384E-01  (-0.2223614E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0069568 magnetization 

  free energy =  -0.180693392699E+04  energy without entropy=  -0.180693392699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2338: real time      0.2356
  RMM-DIIS:  cpu time      1.0190: real time      1.0256
    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      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1955761E-02  (-0.2033655E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0073370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7097
  0.7097

  free energy =  -0.180693588275E+04  energy without entropy=  -0.180693588275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2829: real time      0.2844
  RMM-DIIS:  cpu time      1.2022: real time      1.2105
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6668: real time      1.6777

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4906285E-03  (-0.4903410E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0074852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6448
  0.6448  0.6448

  free energy =  -0.180693637338E+04  energy without entropy=  -0.180693637338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2329: real time      0.2344
  RMM-DIIS:  cpu time      0.8963: real time      0.9024
    ORTHCH:  cpu time      0.0565: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2554: real time      1.2643

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3789792E-04  (-0.4957964E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0074852 magnetization 

  free energy =  -0.180693641128E+04  energy without entropy=  -0.180693641128E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5837: real time      0.5868
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1806.93641128 eV

  energy  without entropy=    -1806.93641128  energy(sigma->0) =    -1806.93641128
 
 d Force = 0.5636061E-01[-0.215E-01, 0.134E+00]  d Energy = 0.5680502E-01-0.444E-03
 d Force =-0.4945063E+00[-0.874E+00,-0.115E+00]  d Ewald  =-0.4942385E+00-0.268E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     4.668239    1.282881
  FORCE total and by dimension   22.220157    3.778035
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.936411  see above
  kinetic energy EKIN   =        16.660567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  431.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.275844 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1925: real time      0.2007
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135925.45 KBytes
  max/ min on nodes  :       6974.74       4306.50

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.6103: real time      8.6771


--------------------------------------- Iteration    610(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0582
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8008: real time      2.8207
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9231: real time      2.9437

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5670835E-01  (-0.2715719E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0045489 magnetization 

  free energy =  -0.180699308173E+04  energy without entropy=  -0.180699308173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0912
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.0138: real time      1.0210
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4535: real time      1.4634

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2132016E-02  (-0.2202047E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0052095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5916
  0.5916

  free energy =  -0.180699521374E+04  energy without entropy=  -0.180699521374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2706: real time      0.2740
  RMM-DIIS:  cpu time      1.2913: real time      1.3009
    ORTHCH:  cpu time      0.0665: real time      0.0671
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0638: real time      0.0645
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7649: real time      1.7797

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5120358E-03  (-0.5145010E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0055814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5966
  0.5966  0.5966

  free energy =  -0.180699572578E+04  energy without entropy=  -0.180699572578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0636
    SETDIJ:  cpu time      0.0148: real time      0.0148
    EDDIAG:  cpu time      0.2723: real time      0.2743
  RMM-DIIS:  cpu time      0.9687: real time      0.9756
    ORTHCH:  cpu time      0.0612: real time      0.0616
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3805: real time      1.3904

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3921107E-04  (-0.5535518E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0055814 magnetization 

  free energy =  -0.180699576499E+04  energy without entropy=  -0.180699576499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0589: real time      0.0593
    FORLOC:  cpu time      0.0443: real time      0.0445
    FORNL :  cpu time      0.6427: real time      0.6464
    FORCOR:  cpu time      0.1086: real time      0.1091
    FORHAR:  cpu time      0.0547: real time      0.0549
    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  =     -1806.99576499 eV

  energy  without entropy=    -1806.99576499  energy(sigma->0) =    -1806.99576499
 
 d Force = 0.5883164E-01[-0.202E-01, 0.138E+00]  d Energy = 0.5935371E-01-0.522E-03
 d Force =-0.6158392E+00[-0.100E+01,-0.232E+00]  d Ewald  =-0.6155997E+00-0.240E-03


--------------------------------------------------------------------------------------------------------


    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     4.722579    1.282051
  FORCE total and by dimension   22.205768    3.799381
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.995765  see above
  kinetic energy EKIN   =        16.719317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  432.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.276448 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   427.156
 mean temperature <T/S>/<1/S>  :   427.156

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2082: real time      0.2242
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135928.11 KBytes
  max/ min on nodes  :       6974.52       4305.01

    ORTHCH:  cpu time      0.2398: real time      0.2412
     LOOP+:  cpu time      8.9899: real time      9.0971


--------------------------------------- Iteration    611(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9556: real time      2.9770
       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      3.0810: real time      3.1033

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5644314E-01  (-0.2757450E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0025281 magnetization 

  free energy =  -0.180705216892E+04  energy without entropy=  -0.180705216892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0804
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0257: real time      1.0335
    ORTHCH:  cpu time      0.0569: real time      0.0573
       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      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4622: real time      1.4726

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2126367E-02  (-0.2224248E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0030263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5113
  0.5113

  free energy =  -0.180705429528E+04  energy without entropy=  -0.180705429528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.2234: real time      1.2330
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6348: real time      1.6471

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5162147E-03  (-0.5194535E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0032954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6933
  0.6933  0.6933

  free energy =  -0.180705481150E+04  energy without entropy=  -0.180705481150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.8802: real time      0.8868
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2400: real time      1.2490

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.2626139E-04  (-0.5849443E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0032954 magnetization 

  free energy =  -0.180705483776E+04  energy without entropy=  -0.180705483776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0550: real time      0.0553
    FORLOC:  cpu time      0.0418: real time      0.0419
    FORNL :  cpu time      0.6669: real time      0.6722
    FORCOR:  cpu time      0.1150: real time      0.1155
    FORHAR:  cpu time      0.0585: real time      0.0590
    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  =     -1807.05483776 eV

  energy  without entropy=    -1807.05483776  energy(sigma->0) =    -1807.05483776
 
 d Force = 0.5847536E-01[-0.216E-01, 0.139E+00]  d Energy = 0.5907277E-01-0.597E-03
 d Force =-0.7375569E+00[-0.112E+01,-0.350E+00]  d Ewald  =-0.7373594E+00-0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.1021


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.768185    1.281203
  FORCE total and by dimension   22.191079    3.743863
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.054838  see above
  kinetic energy EKIN   =        16.777722
  kin. lattice  EKIN_LAT=         0.000000  (temperature  434.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.277116 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.997
    WAVPRE:  cpu time      0.2077: real time      0.2505
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135934.03 KBytes
  max/ min on nodes  :       6975.28       4307.43

    ORTHCH:  cpu time      0.2553: real time      0.2576
     LOOP+:  cpu time      8.9354: real time      9.0653


--------------------------------------- Iteration    612(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0647
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time      3.2166: real time      3.2464
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0625: real time      0.0632
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.3585: real time      3.3897

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5331633E-01  (-0.2886511E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9998646 magnetization 

  free energy =  -0.180710812783E+04  energy without entropy=  -0.180710812783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0636
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2655: real time      0.2677
  RMM-DIIS:  cpu time      1.1335: real time      1.1439
    ORTHCH:  cpu time      0.0616: real time      0.0624
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0612: real time      0.0616
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6007: real time      1.6152

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2236470E-02  (-0.2351270E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0009099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4928
  0.4928

  free energy =  -0.180711036430E+04  energy without entropy=  -0.180711036430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0629
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2674: real time      0.2700
  RMM-DIIS:  cpu time      1.3408: real time      1.3520
    ORTHCH:  cpu time      0.0617: real time      0.0621
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0598: real time      0.0602
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8074: real time      1.8225

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5710094E-03  (-0.5785810E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0015189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7310
  0.7310  0.7310

  free energy =  -0.180711093531E+04  energy without entropy=  -0.180711093531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2580: real time      0.2598
  RMM-DIIS:  cpu time      0.9862: real time      0.9931
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3780: real time      1.3877

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) :-0.2123213E-04  (-0.6352684E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0015189 magnetization 

  free energy =  -0.180711095654E+04  energy without entropy=  -0.180711095654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0406: real time      0.0408
    FORNL :  cpu time      0.6164: real time      0.6208
    FORCOR:  cpu time      0.1086: real time      0.1091
    FORHAR:  cpu time      0.0558: real time      0.0560
    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  =     -1807.11095654 eV

  energy  without entropy=    -1807.11095654  energy(sigma->0) =    -1807.11095654
 
 d Force = 0.5563229E-01[-0.253E-01, 0.137E+00]  d Energy = 0.5611878E-01-0.486E-03
 d Force =-0.8516731E+00[-0.124E+01,-0.463E+00]  d Ewald  =-0.8515250E+00-0.148E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0809: 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     4.799058    1.280720
  FORCE total and by dimension   22.182724    3.607102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.110957  see above
  kinetic energy EKIN   =        16.833318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  435.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.277639 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2114: real time      0.2188
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135952.22 KBytes
  max/ min on nodes  :       6976.45       4309.09

    ORTHCH:  cpu time      0.2940: real time      0.2961
     LOOP+:  cpu time      9.6421: real time      9.7451


--------------------------------------- Iteration    613(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0646
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time      3.1181: real time      3.1465
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0617: real time      0.0621
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2580: real time      3.2882

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4877378E-01  (-0.3658789E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9987913 magnetization 

  free energy =  -0.180715970908E+04  energy without entropy=  -0.180715970908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0876
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2644: real time      0.2666
  RMM-DIIS:  cpu time      1.1287: real time      1.1375
    ORTHCH:  cpu time      0.0612: real time      0.0616
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0594: real time      0.0597
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6156: real time      1.6281

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2219318E-02  (-0.2304565E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9992622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5007
  0.5007

  free energy =  -0.180716192840E+04  energy without entropy=  -0.180716192840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2553: real time      0.2570
  RMM-DIIS:  cpu time      1.2642: real time      1.2788
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7125: real time      1.7300

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5122675E-03  (-0.5170790E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9994171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077  0.7077

  free energy =  -0.180716244067E+04  energy without entropy=  -0.180716244067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2866: real time      0.2884
  RMM-DIIS:  cpu time      0.9156: real time      0.9221
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3325: real time      1.3418

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.2364098E-04  (-0.5911610E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9994171 magnetization 

  free energy =  -0.180716246431E+04  energy without entropy=  -0.180716246431E+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      0.5902: real time      0.5935
    FORCOR:  cpu time      0.0998: real time      0.1003
    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  =     -1807.16246431 eV

  energy  without entropy=    -1807.16246431  energy(sigma->0) =    -1807.16246431
 
 d Force = 0.5110631E-01[-0.303E-01, 0.133E+00]  d Energy = 0.5150777E-01-0.401E-03
 d Force =-0.9493542E+00[-0.134E+01,-0.562E+00]  d Ewald  =-0.9492516E+00-0.103E-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     4.814224    1.281287
  FORCE total and by dimension   22.192548    3.577641
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.162464  see above
  kinetic energy EKIN   =        16.884442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.278022 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.001
    WAVPRE:  cpu time      0.1968: real time      0.2027
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135953.12 KBytes
  max/ min on nodes  :       6977.09       4307.78

    ORTHCH:  cpu time      0.2267: real time      0.2281
     LOOP+:  cpu time      9.2773: real time      9.3840


--------------------------------------- Iteration    614(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7663: real time      2.7856
       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      2.8923: real time      2.9126

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4374995E-01  (-0.3006630E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9975343 magnetization 

  free energy =  -0.180720619062E+04  energy without entropy=  -0.180720619062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2359: real time      0.2375
  RMM-DIIS:  cpu time      1.0675: real time      1.0784
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0916: real time      0.0920
    MIXING:  cpu time      0.0069: real time      0.0069
    --------------------------------------------
      LOOP:  cpu time      1.5292: real time      1.5428

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2181982E-02  (-0.2265794E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9978322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6216
  0.6216

  free energy =  -0.180720837260E+04  energy without entropy=  -0.180720837260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0623
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2518: real time      0.2534
  RMM-DIIS:  cpu time      1.2101: real time      1.2190
    ORTHCH:  cpu time      0.0597: real time      0.0601
       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      1.6501: real time      1.6618

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5301932E-03  (-0.5321846E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9979926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  0.7174  0.7174

  free energy =  -0.180720890279E+04  energy without entropy=  -0.180720890279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.6266: real time      0.6292
  RMM-DIIS:  cpu time      2.0589: real time      2.0719
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8150: real time      2.8315

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3635121E-04  (-0.5796441E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -31.9979926 magnetization 

  free energy =  -0.180720893914E+04  energy without entropy=  -0.180720893914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6664: real time      0.6711
    FORCOR:  cpu time      0.1150: real time      0.1155
    FORHAR:  cpu time      0.0583: real time      0.0586
    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  =     -1807.20893914 eV

  energy  without entropy=    -1807.20893914  energy(sigma->0) =    -1807.20893914
 
 d Force = 0.4614439E-01[-0.354E-01, 0.128E+00]  d Energy = 0.4647484E-01-0.330E-03
 d Force =-0.1021774E+01[-0.141E+01,-0.637E+00]  d Ewald  =-0.1021717E+01-0.570E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0948


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.809458    1.282714
  FORCE total and by dimension   22.217265    3.619362
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.208939  see above
  kinetic energy EKIN   =        16.930652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  438.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.278287 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.003
    WAVPRE:  cpu time      0.2059: real time      0.2350
    FEWALD:  cpu time      0.0089: real time      0.0089

 real space projection operators:
  total allocation   :     135948.29 KBytes
  max/ min on nodes  :       6978.17       4308.95

    ORTHCH:  cpu time      0.2517: real time      0.2533
     LOOP+:  cpu time     10.3898: real time     10.5044


--------------------------------------- Iteration    615(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0633
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.9426: real time      2.9641
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0735: real time      3.0959

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3943383E-01  (-0.3476176E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9961443 magnetization 

  free energy =  -0.180724833662E+04  energy without entropy=  -0.180724833662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2379: real time      0.2394
  RMM-DIIS:  cpu time      1.0354: real time      1.0430
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4544: real time      1.4646

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2127514E-02  (-0.2239472E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9962346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  0.7466

  free energy =  -0.180725046413E+04  energy without entropy=  -0.180725046413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.2036: real time      1.2120
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6284

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4757414E-03  (-0.4754742E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9962385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7224
  0.7224  0.7224

  free energy =  -0.180725093988E+04  energy without entropy=  -0.180725093988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8636: real time      0.8696
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2220: real time      1.2303

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3835835E-04  (-0.5583950E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -31.9962385 magnetization 

  free energy =  -0.180725097823E+04  energy without entropy=  -0.180725097823E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5845: real time      0.5877
    FORCOR:  cpu time      0.1308: real time      0.1313
    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  =     -1807.25097823 eV

  energy  without entropy=    -1807.25097823  energy(sigma->0) =    -1807.25097823
 
 d Force = 0.4175262E-01[-0.396E-01, 0.123E+00]  d Energy = 0.4203909E-01-0.286E-03
 d Force =-0.1061627E+01[-0.144E+01,-0.682E+00]  d Ewald  =-0.1061615E+01-0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1040: real time      0.1044


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.783875    1.284873
  FORCE total and by dimension   22.254655    3.646468
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.250978  see above
  kinetic energy EKIN   =        16.972506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.278472 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.2252: real time      0.2327
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135956.52 KBytes
  max/ min on nodes  :       6977.95       4307.45

    ORTHCH:  cpu time      0.2248: real time      0.2265
     LOOP+:  cpu time      8.8050: real time      8.8748


--------------------------------------- Iteration    616(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.1800: real time      3.2037
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.2484: real time      0.2496
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.5018: real time      3.5272

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3633422E-01  (-0.2656842E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9941379 magnetization 

  free energy =  -0.180728727410E+04  energy without entropy=  -0.180728727410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0646
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2725: real time      0.2744
  RMM-DIIS:  cpu time      1.1413: real time      1.1494
    ORTHCH:  cpu time      0.0618: real time      0.0621
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0603: real time      0.0607
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2198621E-02  (-0.2274604E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9946266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  0.6966

  free energy =  -0.180728947272E+04  energy without entropy=  -0.180728947272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2649: real time      0.2667
  RMM-DIIS:  cpu time      1.3016: real time      1.3109
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7595: real time      1.7719

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5464550E-03  (-0.5477601E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9948970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6205
  0.6205  0.6205

  free energy =  -0.180729001918E+04  energy without entropy=  -0.180729001918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0887
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2460: real time      0.2476
  RMM-DIIS:  cpu time      0.9211: real time      0.9282
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3273: real time      1.3370

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.4432991E-04  (-0.5535594E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9948970 magnetization 

  free energy =  -0.180729006350E+04  energy without entropy=  -0.180729006350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0536: real time      0.0539
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5974: real time      0.6062
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1807.29006350 eV

  energy  without entropy=    -1807.29006350  energy(sigma->0) =    -1807.29006350
 
 d Force = 0.3869284E-01[-0.423E-01, 0.120E+00]  d Energy = 0.3908527E-01-0.392E-03
 d Force =-0.1063769E+01[-0.144E+01,-0.691E+00]  d Ewald  =-0.1063781E+01 0.126E-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     4.737422    1.287521
  FORCE total and by dimension   22.300524    3.656670
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.290064  see above
  kinetic energy EKIN   =        17.011314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  440.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.278749 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1893: real time      0.2263
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135959.05 KBytes
  max/ min on nodes  :       6975.98       4305.42

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      9.5676: real time      9.6985


--------------------------------------- Iteration    617(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0123: real time      0.0127
     EDDAV:  cpu time      2.7770: real time      2.7960
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9032: real time      2.9234

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3512866E-01  (-0.3377721E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9933703 magnetization 

  free energy =  -0.180732514783E+04  energy without entropy=  -0.180732514783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0626
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      1.0722: real time      1.0799
    ORTHCH:  cpu time      0.0559: real time      0.0564
       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      1.4861: real time      1.4983

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2205496E-02  (-0.2281329E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9933958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5605
  0.5605

  free energy =  -0.180732735333E+04  energy without entropy=  -0.180732735333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.2426: real time      1.2519
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6528: real time      1.6649

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5152535E-03  (-0.5179437E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9933993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347  0.6347

  free energy =  -0.180732786858E+04  energy without entropy=  -0.180732786858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0841
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      0.8698: real time      0.8768
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2546: real time      1.2640

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.3473681E-04  (-0.5766873E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9933993 magnetization 

  free energy =  -0.180732790332E+04  energy without entropy=  -0.180732790332E+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      0.6154: real time      0.6191
    FORCOR:  cpu time      0.1119: real time      0.1123
    FORHAR:  cpu time      0.0575: real time      0.0577
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.32790332 eV

  energy  without entropy=    -1807.32790332  energy(sigma->0) =    -1807.32790332
 
 d Force = 0.3745878E-01[-0.430E-01, 0.118E+00]  d Energy = 0.3783982E-01-0.381E-03
 d Force =-0.1025892E+01[-0.139E+01,-0.660E+00]  d Ewald  =-0.1025927E+01 0.352E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: 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     4.673300    1.290183
  FORCE total and by dimension   22.346619    3.653018
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.327903  see above
  kinetic energy EKIN   =        17.048878
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.279025 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2217: real time      0.2283
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135954.55 KBytes
  max/ min on nodes  :       6976.34       4304.95

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.7201: real time      8.7917


--------------------------------------- Iteration    618(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7804: real time      2.8001
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9046: real time      2.9251

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3598163E-01  (-0.2759137E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9916520 magnetization 

  free energy =  -0.180736385021E+04  energy without entropy=  -0.180736385021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0657: real time      1.0728
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4781: real time      1.4877

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1951392E-02  (-0.2042481E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9922069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5141
  0.5141

  free energy =  -0.180736580160E+04  energy without entropy=  -0.180736580160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.2104: real time      1.2198
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.6202: real time      1.6320

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4705782E-03  (-0.4763965E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9925688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244  0.7244

  free energy =  -0.180736627218E+04  energy without entropy=  -0.180736627218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      0.8713: real time      0.8779
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2304: real time      1.2392

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.2323935E-04  (-0.5448742E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9925688 magnetization 

  free energy =  -0.180736629542E+04  energy without entropy=  -0.180736629542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5821: real time      0.5853
    FORCOR:  cpu time      0.0999: real time      0.1002
    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  =     -1807.36629542 eV

  energy  without entropy=    -1807.36629542  energy(sigma->0) =    -1807.36629542
 
 d Force = 0.3808029E-01[-0.419E-01, 0.118E+00]  d Energy = 0.3839210E-01-0.312E-03
 d Force =-0.9485387E+00[-0.131E+01,-0.590E+00]  d Ewald  =-0.9485957E+00 0.570E-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     4.590158    1.292372
  FORCE total and by dimension   22.384534    3.633906
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.366295  see above
  kinetic energy EKIN   =        17.087029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  442.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.279266 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1833: real time      0.2320
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135960.27 KBytes
  max/ min on nodes  :       6979.88       4305.82

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.5656: real time      8.6748


--------------------------------------- Iteration    619(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8699: real time      2.8908
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9930: real time      3.0147

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3787398E-01  (-0.2535956E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9911889 magnetization 

  free energy =  -0.180740414616E+04  energy without entropy=  -0.180740414616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      1.0778: real time      1.0858
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4888: real time      1.4992

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1985756E-02  (-0.2092815E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9912097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5345
  0.5345

  free energy =  -0.180740613192E+04  energy without entropy=  -0.180740613192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0681
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      1.2696: real time      1.2796
    ORTHCH:  cpu time      0.0598: real time      0.0601
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0625: real time      0.0628
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6971: real time      1.7172

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5311506E-03  (-0.5416951E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9912113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7238
  0.7238  0.7238

  free energy =  -0.180740666307E+04  energy without entropy=  -0.180740666307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0638
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2581: real time      0.2598
  RMM-DIIS:  cpu time      0.9729: real time      0.9793
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.3675: real time      1.3766

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.1372131E-04  (-0.5439361E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9912113 magnetization 

  free energy =  -0.180740667679E+04  energy without entropy=  -0.180740667679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0567: real time      0.0570
    FORLOC:  cpu time      0.0436: real time      0.0437
    FORNL :  cpu time      0.6336: real time      0.6371
    FORCOR:  cpu time      0.1081: real time      0.1084
    FORHAR:  cpu time      0.0537: 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  =     -1807.40667679 eV

  energy  without entropy=    -1807.40667679  energy(sigma->0) =    -1807.40667679
 
 d Force = 0.4003929E-01[-0.397E-01, 0.120E+00]  d Energy = 0.4038137E-01-0.342E-03
 d Force =-0.8351113E+00[-0.119E+01,-0.484E+00]  d Ewald  =-0.8351830E+00 0.717E-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     4.490389    1.293813
  FORCE total and by dimension   22.409501    3.597764
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.406677  see above
  kinetic energy EKIN   =        17.127102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  443.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.279575 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1977: real time      0.2063
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135966.52 KBytes
  max/ min on nodes  :       6978.50       4306.36

    ORTHCH:  cpu time      0.2362: real time      0.2389
     LOOP+:  cpu time      9.0086: real time      9.0889


--------------------------------------- Iteration    620(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8649: real time      2.8879
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9910: real time      3.0149

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4040718E-01  (-0.3305309E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9896869 magnetization 

  free energy =  -0.180744707025E+04  energy without entropy=  -0.180744707025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2356: real time      0.2370
  RMM-DIIS:  cpu time      1.0266: real time      1.0336
    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      1.4433: real time      1.4527

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2081404E-02  (-0.2154851E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9901858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5978
  0.5978

  free energy =  -0.180744915165E+04  energy without entropy=  -0.180744915165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.2059: real time      1.2142
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6195: real time      1.6305

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4970536E-03  (-0.5003235E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9904847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6928
  0.6928  0.6928

  free energy =  -0.180744964871E+04  energy without entropy=  -0.180744964871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      0.8849: real time      0.8908
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2465: real time      1.2546

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.3072307E-04  (-0.5391343E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9904847 magnetization 

  free energy =  -0.180744967943E+04  energy without entropy=  -0.180744967943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0390: real time      0.0390
    FORNL :  cpu time      0.6276: real time      0.6355
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1807.44967943 eV

  energy  without entropy=    -1807.44967943  energy(sigma->0) =    -1807.44967943
 
 d Force = 0.4270060E-01[-0.368E-01, 0.122E+00]  d Energy = 0.4300264E-01-0.302E-03
 d Force =-0.6905622E+00[-0.103E+01,-0.346E+00]  d Ewald  =-0.6906610E+00 0.988E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     4.374303    1.294617
  FORCE total and by dimension   22.423426    3.783243
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.449679  see above
  kinetic energy EKIN   =        17.169802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  444.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.279877 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   439.450
 mean temperature <T/S>/<1/S>  :   439.450

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1961: real time      0.2335
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135973.88 KBytes
  max/ min on nodes  :       6981.26       4305.65

    ORTHCH:  cpu time      0.2695: real time      0.2710
     LOOP+:  cpu time      8.7376: real time      8.8425


--------------------------------------- Iteration    621(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0743
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8071: real time      2.8287
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9453: real time      2.9677

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4374156E-01  (-0.2251729E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9890861 magnetization 

  free energy =  -0.180749339027E+04  energy without entropy=  -0.180749339027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2324: real time      0.2338
  RMM-DIIS:  cpu time      1.0186: real time      1.0263
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4302: real time      1.4404

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1874633E-02  (-0.1971604E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9891960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6941
  0.6941

  free energy =  -0.180749526490E+04  energy without entropy=  -0.180749526490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.2091: real time      1.2179
    ORTHCH:  cpu time      0.0567: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6315

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4902338E-03  (-0.4940722E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9892281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  0.6535  0.6535

  free energy =  -0.180749575514E+04  energy without entropy=  -0.180749575514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      0.8482: real time      0.8542
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2085: real time      1.2170

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2897271E-04  (-0.4794682E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9892281 magnetization 

  free energy =  -0.180749578411E+04  energy without entropy=  -0.180749578411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0585: real time      0.0588
    FORLOC:  cpu time      0.0435: real time      0.0436
    FORNL :  cpu time      0.6187: real time      0.6222
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1807.49578411 eV

  energy  without entropy=    -1807.49578411  energy(sigma->0) =    -1807.49578411
 
 d Force = 0.4582654E-01[-0.334E-01, 0.125E+00]  d Energy = 0.4610468E-01-0.278E-03
 d Force =-0.5211184E+00[-0.859E+00,-0.183E+00]  d Ewald  =-0.5212484E+00 0.130E-03


--------------------------------------------------------------------------------------------------------


    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     4.247386    1.294760
  FORCE total and by dimension   22.425904    4.103724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.495784  see above
  kinetic energy EKIN   =        17.215601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  445.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.280183 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1943: real time      0.2019
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135958.17 KBytes
  max/ min on nodes  :       6980.69       4306.73

    ORTHCH:  cpu time      0.2216: real time      0.2229
     LOOP+:  cpu time      8.5950: real time      8.6654


--------------------------------------- Iteration    622(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7717: real time      2.7919
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8939: real time      2.9151

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4700150E-01  (-0.2691614E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9873304 magnetization 

  free energy =  -0.180754275664E+04  energy without entropy=  -0.180754275664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0162: real time      1.0239
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1891969E-02  (-0.1982836E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9880762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6784
  0.6784

  free energy =  -0.180754464860E+04  energy without entropy=  -0.180754464860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2303: real time      0.2322
  RMM-DIIS:  cpu time      1.2133: real time      1.2302
    ORTHCH:  cpu time      0.0476: real time      0.0646
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6147: real time      1.6513

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4425490E-03  (-0.4475389E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9884487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  0.6106  0.6106

  free energy =  -0.180754509115E+04  energy without entropy=  -0.180754509115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8498: real time      0.8558
    ORTHCH:  cpu time      0.0552: real time      0.0557
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2076: real time      1.2162

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3269969E-04  (-0.4850828E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9884487 magnetization 

  free energy =  -0.180754512385E+04  energy without entropy=  -0.180754512385E+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      0.6323: real time      0.6387
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0513: 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  =     -1807.54512385 eV

  energy  without entropy=    -1807.54512385  energy(sigma->0) =    -1807.54512385
 
 d Force = 0.4910351E-01[-0.301E-01, 0.128E+00]  d Energy = 0.4933974E-01-0.236E-03
 d Force =-0.3333462E+00[-0.666E+00,-0.780E-03]  d Ewald  =-0.3335047E+00 0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: 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     4.477100    1.294320
  FORCE total and by dimension   22.418272    4.395765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.545124  see above
  kinetic energy EKIN   =        17.264664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  446.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.280460 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1945: real time      0.2008
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135954.65 KBytes
  max/ min on nodes  :       6983.79       4307.96

    ORTHCH:  cpu time      0.2249: real time      0.2265
     LOOP+:  cpu time      8.5416: real time      8.6401


--------------------------------------- Iteration    623(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9885: real time      3.0106
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1162: real time      3.1391

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5045719E-01  (-0.2205662E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9869939 magnetization 

  free energy =  -0.180759554835E+04  energy without entropy=  -0.180759554835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2412: real time      0.2428
  RMM-DIIS:  cpu time      1.0548: real time      1.0655
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4830: real time      1.4964

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1774354E-02  (-0.1884358E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9870788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5981
  0.5981

  free energy =  -0.180759732270E+04  energy without entropy=  -0.180759732270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0825
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2344: real time      0.2360
  RMM-DIIS:  cpu time      1.2539: real time      1.2632
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6925: real time      1.7043

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4332855E-03  (-0.4451143E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9870940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6733
  0.6733  0.6733

  free energy =  -0.180759775599E+04  energy without entropy=  -0.180759775599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      0.8548: real time      0.8607
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2153: real time      1.2234

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.1608636E-04  (-0.4680152E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9870940 magnetization 

  free energy =  -0.180759777207E+04  energy without entropy=  -0.180759777207E+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      0.5837: real time      0.5868
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1807.59777207 eV

  energy  without entropy=    -1807.59777207  energy(sigma->0) =    -1807.59777207
 
 d Force = 0.5234969E-01[-0.266E-01, 0.131E+00]  d Energy = 0.5264822E-01-0.299E-03
 d Force =-0.1337800E+00[-0.462E+00, 0.194E+00]  d Ewald  =-0.1339685E+00 0.189E-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     4.739678    1.293057
  FORCE total and by dimension   22.396405    4.644435
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.597772  see above
  kinetic energy EKIN   =        17.316964
  kin. lattice  EKIN_LAT=         0.000000  (temperature  448.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.280808 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1882: real time      0.2206
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135952.24 KBytes
  max/ min on nodes  :       6985.34       4307.97

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.8492: real time      8.9473


--------------------------------------- Iteration    624(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8928: real time      2.9119
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0167: real time      3.0366

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.5395853E-01  (-0.2107160E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9848963 magnetization 

  free energy =  -0.180765171452E+04  energy without entropy=  -0.180765171452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0602
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2327: real time      0.2340
  RMM-DIIS:  cpu time      1.0593: real time      1.0664
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4707: real time      1.4814

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1717871E-02  (-0.1866135E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9858758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5898
  0.5898

  free energy =  -0.180765343239E+04  energy without entropy=  -0.180765343239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0820
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2318
  RMM-DIIS:  cpu time      1.1928: real time      1.2013
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6373

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4216092E-03  (-0.4355362E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9863932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  0.7695  0.7695

  free energy =  -0.180765385400E+04  energy without entropy=  -0.180765385400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2832: real time      0.2849
  RMM-DIIS:  cpu time      0.8702: real time      0.8763
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2814: real time      1.2901

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.5426962E-05  (-0.5036781E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9863932 magnetization 

  free energy =  -0.180765385943E+04  energy without entropy=  -0.180765385943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5801: real time      0.5833
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1807.65385943 eV

  energy  without entropy=    -1807.65385943  energy(sigma->0) =    -1807.65385943
 
 d Force = 0.5581522E-01[-0.227E-01, 0.134E+00]  d Energy = 0.5608735E-01-0.272E-03
 d Force = 0.7118906E-01[-0.253E+00, 0.395E+00]  d Ewald  = 0.7098558E-01 0.203E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     4.948017    1.290786
  FORCE total and by dimension   22.357073    4.840498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.653859  see above
  kinetic energy EKIN   =        17.372713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  449.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.281147 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1959: real time      0.2018
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135953.97 KBytes
  max/ min on nodes  :       6983.34       4308.88

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.7387: real time      8.8135


--------------------------------------- Iteration    625(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9123: real time      2.9336
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0339: real time      3.0560

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.5712751E-01  (-0.2242941E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9848940 magnetization 

  free energy =  -0.180771098151E+04  energy without entropy=  -0.180771098151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2342: real time      0.2361
  RMM-DIIS:  cpu time      1.0235: real time      1.0306
    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      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4382: real time      1.4483

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1811733E-02  (-0.1933398E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9849830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5665
  0.5665

  free energy =  -0.180771279325E+04  energy without entropy=  -0.180771279325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.1987: real time      1.2072
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6102: real time      1.6212

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4395929E-03  (-0.4508258E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9849664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  0.7472  0.7472

  free energy =  -0.180771323284E+04  energy without entropy=  -0.180771323284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.8996: real time      0.9060
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2605: real time      1.2695

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.8612456E-05  (-0.5079272E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9849664 magnetization 

  free energy =  -0.180771324145E+04  energy without entropy=  -0.180771324145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0586: real time      0.0589
    FORLOC:  cpu time      0.0418: real time      0.0419
    FORNL :  cpu time      0.6257: real time      0.6290
    FORCOR:  cpu time      0.1034: real time      0.1095
    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  =     -1807.71324145 eV

  energy  without entropy=    -1807.71324145  energy(sigma->0) =    -1807.71324145
 
 d Force = 0.5916033E-01[-0.194E-01, 0.138E+00]  d Energy = 0.5938202E-01-0.222E-03
 d Force = 0.2747863E+00[-0.461E-01, 0.596E+00]  d Ewald  = 0.2745758E+00 0.211E-03


--------------------------------------------------------------------------------------------------------


    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     5.088876    1.287121
  FORCE total and by dimension   22.293588    4.971695
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.713241  see above
  kinetic energy EKIN   =        17.431778
  kin. lattice  EKIN_LAT=         0.000000  (temperature  451.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.281464 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1918: real time      0.2261
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135964.59 KBytes
  max/ min on nodes  :       6987.16       4308.62

    ORTHCH:  cpu time      0.2699: real time      0.2713
     LOOP+:  cpu time      8.7942: real time      8.8973


--------------------------------------- Iteration    626(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.9748: real time      2.9952
       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      3.0991: real time      3.1203

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5935576E-01  (-0.2512299E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9828406 magnetization 

  free energy =  -0.180777258859E+04  energy without entropy=  -0.180777258859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0657
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0193: real time      1.0268
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4494

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2089736E-02  (-0.2196057E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9836699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5832
  0.5832

  free energy =  -0.180777467833E+04  energy without entropy=  -0.180777467833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.2104: real time      1.2189
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6202: real time      1.6313

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5583762E-03  (-0.5648155E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9841415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925  0.6925

  free energy =  -0.180777523671E+04  energy without entropy=  -0.180777523671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0870
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.8791: real time      0.8852
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2624: real time      1.2708

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2205765E-04  (-0.5491252E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9841415 magnetization 

  free energy =  -0.180777525876E+04  energy without entropy=  -0.180777525876E+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      0.5833: real time      0.5867
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1807.77525876 eV

  energy  without entropy=    -1807.77525876  energy(sigma->0) =    -1807.77525876
 
 d Force = 0.6177731E-01[-0.167E-01, 0.140E+00]  d Energy = 0.6201731E-01-0.240E-03
 d Force = 0.4701141E+00[ 0.151E+00, 0.789E+00]  d Ewald  = 0.4699177E+00 0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: 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     5.154210    1.281513
  FORCE total and by dimension   22.196454    5.031357
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.775259  see above
  kinetic energy EKIN   =        17.493409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  452.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.281850 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1959: real time      0.2037
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135959.25 KBytes
  max/ min on nodes  :       6986.89       4306.83

    ORTHCH:  cpu time      0.2274: real time      0.2288
     LOOP+:  cpu time      8.7683: real time      8.8423


--------------------------------------- Iteration    627(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7712: real time      2.7905
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8952: real time      2.9155

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6028703E-01  (-0.3481736E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9824437 magnetization 

  free energy =  -0.180783552374E+04  energy without entropy=  -0.180783552374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0199: real time      1.0269
    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      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2256589E-02  (-0.2369831E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9825707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6341
  0.6341

  free energy =  -0.180783778033E+04  energy without entropy=  -0.180783778033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.2074: real time      1.2159
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6196: real time      1.6307

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.6069774E-03  (-0.6065295E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9826173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6582
  0.6582  0.6582

  free energy =  -0.180783838731E+04  energy without entropy=  -0.180783838731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2747: real time      0.2769
  RMM-DIIS:  cpu time      0.9097: real time      0.9164
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3123: real time      1.3220

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3316499E-04  (-0.5977744E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9826173 magnetization 

  free energy =  -0.180783842047E+04  energy without entropy=  -0.180783842047E+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      0.5912: real time      0.5945
    FORCOR:  cpu time      0.1019: 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  =     -1807.83842047 eV

  energy  without entropy=    -1807.83842047  energy(sigma->0) =    -1807.83842047
 
 d Force = 0.6296624E-01[-0.158E-01, 0.142E+00]  d Energy = 0.6316171E-01-0.195E-03
 d Force = 0.6500637E+00[ 0.331E+00, 0.969E+00]  d Ewald  = 0.6499149E+00 0.149E-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     5.134627    1.273639
  FORCE total and by dimension   22.060068    5.009738
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.838420  see above
  kinetic energy EKIN   =        17.556161
  kin. lattice  EKIN_LAT=         0.000000  (temperature  454.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.282259 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1882: real time      0.2281
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135952.10 KBytes
  max/ min on nodes  :       6988.12       4307.29

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6069: real time      8.7150


--------------------------------------- Iteration    628(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8146: real time      2.8334
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9373: real time      2.9570

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5905633E-01  (-0.3685821E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9808107 magnetization 

  free energy =  -0.180789744364E+04  energy without entropy=  -0.180789744364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2374: real time      0.2393
  RMM-DIIS:  cpu time      1.0174: real time      1.0249
    ORTHCH:  cpu time      0.0565: real time      0.0567
       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      1.4376: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2096688E-02  (-0.2219510E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9814287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.180789954033E+04  energy without entropy=  -0.180789954033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.2559: real time      1.2722
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0623: real time      0.0628
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6840: real time      1.7030

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5413282E-03  (-0.5446339E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9816952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420  0.6420

  free energy =  -0.180790008165E+04  energy without entropy=  -0.180790008165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0808
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2648: real time      0.2667
  RMM-DIIS:  cpu time      0.9632: real time      0.9708
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3811: real time      1.3916

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.3083653E-04  (-0.5645026E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9816952 magnetization 

  free energy =  -0.180790011249E+04  energy without entropy=  -0.180790011249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0581
    FORLOC:  cpu time      0.0425: real time      0.0426
    FORNL :  cpu time      0.6253: real time      0.6290
    FORCOR:  cpu time      0.1067: real time      0.1071
    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  =     -1807.90011249 eV

  energy  without entropy=    -1807.90011249  energy(sigma->0) =    -1807.90011249
 
 d Force = 0.6146072E-01[-0.181E-01, 0.141E+00]  d Energy = 0.6169202E-01-0.231E-03
 d Force = 0.8073775E+00[ 0.487E+00, 0.113E+01]  d Ewald  = 0.8072801E+00 0.974E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0793


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.031845    1.263322
  FORCE total and by dimension   21.881382    4.909293
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.900112  see above
  kinetic energy EKIN   =        17.617333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  455.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.282779 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1931: real time      0.2270
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135943.98 KBytes
  max/ min on nodes  :       6988.76       4307.61

    ORTHCH:  cpu time      0.2338: real time      0.2352
     LOOP+:  cpu time      8.8618: real time      8.9653


--------------------------------------- Iteration    629(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8137: real time      2.8336
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9402: real time      2.9610

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5365247E-01  (-0.2832973E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9802051 magnetization 

  free energy =  -0.180795373412E+04  energy without entropy=  -0.180795373412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2335: real time      0.2351
  RMM-DIIS:  cpu time      1.0563: real time      1.0633
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4696: real time      1.4793

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1972485E-02  (-0.2132213E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9803144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6467
  0.6467

  free energy =  -0.180795570661E+04  energy without entropy=  -0.180795570661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.2696: real time      1.2788
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6809: real time      1.6927

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5032499E-03  (-0.5090906E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9802883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7027
  0.7027  0.7027

  free energy =  -0.180795620986E+04  energy without entropy=  -0.180795620986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      0.8833: real time      0.8897
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2439: real time      1.2525

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.2314154E-04  (-0.5666459E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9802883 magnetization 

  free energy =  -0.180795623300E+04  energy without entropy=  -0.180795623300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5834: real time      0.5901
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1807.95623300 eV

  energy  without entropy=    -1807.95623300  energy(sigma->0) =    -1807.95623300
 
 d Force = 0.5582114E-01[-0.248E-01, 0.136E+00]  d Energy = 0.5612051E-01-0.299E-03
 d Force = 0.9355184E+00[ 0.612E+00, 0.126E+01]  d Ewald  = 0.9354846E+00 0.339E-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     4.848016    1.251310
  FORCE total and by dimension   21.673333    4.732102
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.956233  see above
  kinetic energy EKIN   =        17.672809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  457.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.283424 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1871: real time      0.2211
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135933.83 KBytes
  max/ min on nodes  :       6991.31       4308.50

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      8.6746: real time      8.7738


--------------------------------------- Iteration    630(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7750: real time      2.7941
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8974: real time      2.9173

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4284510E-01  (-0.2338976E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9782859 magnetization 

  free energy =  -0.180799905496E+04  energy without entropy=  -0.180799905496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.1085: real time      1.1217
    ORTHCH:  cpu time      0.0573: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5437: real time      1.5597

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1970653E-02  (-0.2148569E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9790608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  0.6359

  free energy =  -0.180800102562E+04  energy without entropy=  -0.180800102562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.2096: real time      1.2182
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.6220: real time      1.6332

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5295019E-03  (-0.5384172E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9794594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7356
  0.7356  0.7356

  free energy =  -0.180800155512E+04  energy without entropy=  -0.180800155512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   4)  ---------------------------------------


    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      0.2326
  RMM-DIIS:  cpu time      0.8879: real time      0.8941
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2467: real time      1.2552

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.1791658E-04  (-0.5782064E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9794594 magnetization 

  free energy =  -0.180800157303E+04  energy without entropy=  -0.180800157303E+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      0.5848: real time      0.5880
    FORCOR:  cpu time      0.0999: real time      0.1004
    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  =     -1808.00157303 eV

  energy  without entropy=    -1808.00157303  energy(sigma->0) =    -1808.00157303
 
 d Force = 0.4505239E-01[-0.368E-01, 0.127E+00]  d Energy = 0.4534003E-01-0.288E-03
 d Force = 0.1029595E+01[ 0.702E+00, 0.136E+01]  d Ewald  = 0.1029612E+01-0.173E-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     4.593304    1.238369
  FORCE total and by dimension   21.449174    4.487581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.001573  see above
  kinetic energy EKIN   =        17.717486
  kin. lattice  EKIN_LAT=         0.000000  (temperature  458.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.284087 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   451.911
 mean temperature <T/S>/<1/S>  :   451.911

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1974: real time      0.2149
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135933.58 KBytes
  max/ min on nodes  :       6993.07       4311.16

    ORTHCH:  cpu time      0.2715: real time      0.2730
     LOOP+:  cpu time      8.7058: real time      8.7887


--------------------------------------- Iteration    631(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8311: real time      2.8506
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9561: real time      2.9764

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2594599E-01  (-0.3038543E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9780835 magnetization 

  free energy =  -0.180802750111E+04  energy without entropy=  -0.180802750111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0880
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0185: real time      1.0258
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4566: real time      1.4674

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2116419E-02  (-0.2272815E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9783361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.6236

  free energy =  -0.180802961753E+04  energy without entropy=  -0.180802961753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2813: real time      0.2829
  RMM-DIIS:  cpu time      1.1987: real time      1.2075
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6602: real time      1.6717

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5344816E-03  (-0.5407577E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9783901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  0.7432  0.7432

  free energy =  -0.180803015201E+04  energy without entropy=  -0.180803015201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8980: real time      0.9044
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2566: real time      1.2654

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.2123377E-04  (-0.6078051E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9783901 magnetization 

  free energy =  -0.180803017324E+04  energy without entropy=  -0.180803017324E+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      0.5848: real time      0.5883
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1808.03017324 eV

  energy  without entropy=    -1808.03017324  energy(sigma->0) =    -1808.03017324
 
 d Force = 0.2833296E-01[-0.552E-01, 0.112E+00]  d Energy = 0.2860021E-01-0.267E-03
 d Force = 0.1087091E+01[ 0.755E+00, 0.142E+01]  d Ewald  = 0.1087153E+01-0.622E-04


--------------------------------------------------------------------------------------------------------


    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     4.281193    1.226020
  FORCE total and by dimension   21.235288    4.188211
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.030173  see above
  kinetic energy EKIN   =        17.745467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  459.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.284706 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1932: real time      0.2009
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135925.55 KBytes
  max/ min on nodes  :       6992.62       4309.77

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.6770: real time      8.7470


--------------------------------------- Iteration    632(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8831: real time      2.9040
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0085: real time      3.0303

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.3336468E-02  (-0.2986164E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9766123 magnetization 

  free energy =  -0.180803348848E+04  energy without entropy=  -0.180803348848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2298: real time      0.2316
  RMM-DIIS:  cpu time      1.0173: real time      1.0245
    ORTHCH:  cpu time      0.0569: 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      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4277: real time      1.4378

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2145833E-02  (-0.2267413E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9775851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  0.6037

  free energy =  -0.180803563431E+04  energy without entropy=  -0.180803563431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   3)  ---------------------------------------


    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      0.2303
  RMM-DIIS:  cpu time      1.1992: real time      1.2097
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6097: real time      1.6227

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5544239E-03  (-0.5608617E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9780980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6897
  0.6897  0.6897

  free energy =  -0.180803618873E+04  energy without entropy=  -0.180803618873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2302
  RMM-DIIS:  cpu time      0.9284: real time      0.9357
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2835: real time      1.2934

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.2625824E-04  (-0.5964722E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9780980 magnetization 

  free energy =  -0.180803621499E+04  energy without entropy=  -0.180803621499E+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      0.6107: real time      0.6145
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1808.03621499 eV

  energy  without entropy=    -1808.03621499  energy(sigma->0) =    -1808.03621499
 
 d Force = 0.5704936E-02[-0.793E-01, 0.907E-01]  d Energy = 0.6041749E-02-0.337E-03
 d Force = 0.1108749E+01[ 0.773E+00, 0.144E+01]  d Ewald  = 0.1108819E+01-0.698E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: 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     3.924917    1.215571
  FORCE total and by dimension   21.054305    3.845814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.036215  see above
  kinetic energy EKIN   =        17.750890
  kin. lattice  EKIN_LAT=         0.000000  (temperature  459.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.285325 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1910: real time      0.2395
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135921.44 KBytes
  max/ min on nodes  :       6998.45       4310.69

    ORTHCH:  cpu time      0.2524: real time      0.2544
     LOOP+:  cpu time      8.7302: real time      8.8435


--------------------------------------- Iteration    633(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0628
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      3.0477: real time      3.0713
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0561: real time      0.0564
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1813: real time      3.2063

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2380670E-01  (-0.3339612E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9777192 magnetization 

  free energy =  -0.180801238203E+04  energy without entropy=  -0.180801238203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0650
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2416: real time      0.2431
  RMM-DIIS:  cpu time      1.0469: real time      1.0542
    ORTHCH:  cpu time      0.0579: real time      0.0584
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4731: real time      1.4872

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2155914E-02  (-0.2265702E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9777350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5977
  0.5977

  free energy =  -0.180801453795E+04  energy without entropy=  -0.180801453795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0850
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      1.2088: real time      1.2175
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6491: real time      1.6606

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5108778E-03  (-0.5177213E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9776757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704  0.6704

  free energy =  -0.180801504883E+04  energy without entropy=  -0.180801504883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      0.9011: real time      0.9086
    ORTHCH:  cpu time      0.0597: real time      0.0601
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2651: real time      1.2751

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.2760393E-04  (-0.5825546E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9776757 magnetization 

  free energy =  -0.180801507643E+04  energy without entropy=  -0.180801507643E+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      0.5897: real time      0.5929
    FORCOR:  cpu time      0.1018: real time      0.1021
    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  =     -1808.01507643 eV

  energy  without entropy=    -1808.01507643  energy(sigma->0) =    -1808.01507643
 
 d Force =-0.2147937E-01[-0.107E+00, 0.644E-01]  d Energy =-0.2113856E-01-0.341E-03
 d Force = 0.1098504E+01[ 0.760E+00, 0.144E+01]  d Ewald  = 0.1098574E+01-0.703E-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     3.629314    1.208525
  FORCE total and by dimension   20.932273    3.476756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.015076  see above
  kinetic energy EKIN   =        17.729249
  kin. lattice  EKIN_LAT=         0.000000  (temperature  458.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.285827 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1863: real time      0.2217
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135937.79 KBytes
  max/ min on nodes  :       6999.98       4311.48

    ORTHCH:  cpu time      0.5200: real time      0.5219
     LOOP+:  cpu time      9.2083: real time      9.3146


--------------------------------------- Iteration    634(   1)  ---------------------------------------


    POTLOK:  cpu time      0.4036: real time      0.4048
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7968: real time      2.8158
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.2655: real time      3.2859

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5351032E-01  (-0.2572819E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9774345 magnetization 

  free energy =  -0.180796153850E+04  energy without entropy=  -0.180796153850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0105: real time      0.0105
    EDDIAG:  cpu time      0.2333: real time      0.2347
  RMM-DIIS:  cpu time      1.0554: real time      1.0630
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4685: real time      1.4785

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2060635E-02  (-0.2177663E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9777927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5899
  0.5899

  free energy =  -0.180796359914E+04  energy without entropy=  -0.180796359914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2881: real time      0.2897
  RMM-DIIS:  cpu time      1.2165: real time      1.2268
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6858: real time      1.6987

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5247499E-03  (-0.5351652E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9779828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600  0.6600

  free energy =  -0.180796412389E+04  energy without entropy=  -0.180796412389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8889: real time      0.8954
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2461: real time      1.2547

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.2310658E-04  (-0.5602266E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -31.9779828 magnetization 

  free energy =  -0.180796414699E+04  energy without entropy=  -0.180796414699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0670: real time      0.0673
    FORLOC:  cpu time      0.0672: real time      0.0674
    FORNL :  cpu time      0.5838: real time      0.5873
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1807.96414699 eV

  energy  without entropy=    -1807.96414699  energy(sigma->0) =    -1807.96414699
 
 d Force =-0.5132198E-01[-0.138E+00, 0.350E-01]  d Energy =-0.5092944E-01-0.393E-03
 d Force = 0.1063335E+01[ 0.724E+00, 0.140E+01]  d Ewald  = 0.1063378E+01-0.430E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: 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     4.110387    1.205711
  FORCE total and by dimension   20.883529    3.437860
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.964147  see above
  kinetic energy EKIN   =        17.677907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  457.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.286240 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1967: real time      0.2028
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135945.09 KBytes
  max/ min on nodes  :       7000.66       4312.28

    ORTHCH:  cpu time      0.2264: real time      0.2280
     LOOP+:  cpu time      9.0642: real time      9.1328


--------------------------------------- Iteration    635(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0135: real time      0.0135
     EDDAV:  cpu time      2.9500: real time      2.9717
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0562: real time      0.0564
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0844: real time      3.1068

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8377040E-01  (-0.3479334E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9788332 magnetization 

  free energy =  -0.180788035349E+04  energy without entropy=  -0.180788035349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3007: real time      0.3023
  RMM-DIIS:  cpu time      1.0535: real time      1.0611
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5406: real time      1.5510

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2235910E-02  (-0.2381211E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9784695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5910
  0.5910

  free energy =  -0.180788258940E+04  energy without entropy=  -0.180788258940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0693: real time      0.0698
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2346: real time      0.2360
  RMM-DIIS:  cpu time      1.2021: real time      1.2105
    ORTHCH:  cpu time      0.0575: real time      0.0578
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6283: real time      1.6391

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.5074636E-03  (-0.5154962E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9782372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7135
  0.7135  0.7135

  free energy =  -0.180788309686E+04  energy without entropy=  -0.180788309686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.9008: real time      0.9068
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2619: real time      1.2702

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.2341685E-04  (-0.6311514E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9782372 magnetization 

  free energy =  -0.180788312028E+04  energy without entropy=  -0.180788312028E+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      0.5894: real time      0.5928
    FORCOR:  cpu time      0.1017: real time      0.1020
    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  =     -1807.88312028 eV

  energy  without entropy=    -1807.88312028  energy(sigma->0) =    -1807.88312028
 
 d Force =-0.8131834E-01[-0.167E+00, 0.454E-02]  d Energy =-0.8102672E-01-0.292E-03
 d Force = 0.1012262E+01[ 0.675E+00, 0.135E+01]  d Ewald  = 0.1012271E+01-0.952E-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     4.543145    1.207180
  FORCE total and by dimension   20.908975    3.753422
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.883120  see above
  kinetic energy EKIN   =        17.596712
  kin. lattice  EKIN_LAT=         0.000000  (temperature  455.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.286408 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1871: real time      0.2207
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135947.64 KBytes
  max/ min on nodes  :       7002.89       4316.20

    ORTHCH:  cpu time      0.2252: real time      0.2264
     LOOP+:  cpu time      8.8619: real time      8.9574


--------------------------------------- Iteration    636(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8596: real time      2.8785
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0633: real time      0.0636
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9961: real time      3.0159

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1111252E+00  (-0.2067140E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9794266 magnetization 

  free energy =  -0.180777197162E+04  energy without entropy=  -0.180777197162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0864
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      1.0435: real time      1.0508
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4840: real time      1.4970

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2007482E-02  (-0.2147822E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9794601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5864
  0.5864

  free energy =  -0.180777397910E+04  energy without entropy=  -0.180777397910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: 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      1.2100: real time      1.2184
    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      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6233: real time      1.6343

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5342109E-03  (-0.5465499E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9794155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929  0.6929

  free energy =  -0.180777451331E+04  energy without entropy=  -0.180777451331E+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      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8686: real time      0.8753
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2262: real time      1.2352

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.1871973E-04  (-0.5618445E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9794155 magnetization 

  free energy =  -0.180777453203E+04  energy without entropy=  -0.180777453203E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5861
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1807.77453203 eV

  energy  without entropy=    -1807.77453203  energy(sigma->0) =    -1807.77453203
 
 d Force =-0.1089514E+00[-0.194E+00,-0.240E-01]  d Energy =-0.1085882E+00-0.363E-03
 d Force = 0.9551801E+00[ 0.621E+00, 0.129E+01]  d Ewald  = 0.9551606E+00 0.195E-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     4.899563    1.212450
  FORCE total and by dimension   21.000242    3.972577
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.774532  see above
  kinetic energy EKIN   =        17.488007
  kin. lattice  EKIN_LAT=         0.000000  (temperature  452.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.286525 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1957: real time      0.2018
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135955.95 KBytes
  max/ min on nodes  :       7002.56       4318.37

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.6773: real time      8.7460


--------------------------------------- Iteration    637(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7928: real time      2.8129
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9155: real time      2.9365

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1342956E+00  (-0.2936103E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9816279 magnetization 

  free energy =  -0.180764021773E+04  energy without entropy=  -0.180764021773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0867: real time      0.0873
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0174: real time      1.0245
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4551: real time      1.4648

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2055515E-02  (-0.2198064E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9809587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6205
  0.6205

  free energy =  -0.180764227324E+04  energy without entropy=  -0.180764227324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.2103: real time      1.2189
    ORTHCH:  cpu time      0.0562: real time      0.0566
       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      1.6205: real time      1.6320

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4938597E-03  (-0.5048766E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9805744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7144
  0.7144  0.7144

  free energy =  -0.180764276710E+04  energy without entropy=  -0.180764276710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2899: real time      0.2917
  RMM-DIIS:  cpu time      0.8785: real time      0.8850
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2972: real time      1.3062

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1757187E-04  (-0.5582240E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9805744 magnetization 

  free energy =  -0.180764278467E+04  energy without entropy=  -0.180764278467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5904
    FORCOR:  cpu time      0.1141: real time      0.1144
    FORHAR:  cpu time      0.0740: real time      0.0742
    MIXING:  cpu time      0.0022: real time      0.0023
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.64278467 eV

  energy  without entropy=    -1807.64278467  energy(sigma->0) =    -1807.64278467
 
 d Force =-0.1320724E+00[-0.215E+00,-0.488E-01]  d Energy =-0.1317474E+00-0.325E-03
 d Force = 0.9013254E+00[ 0.573E+00, 0.123E+01]  d Ewald  = 0.9012653E+00 0.601E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     5.160049    1.221027
  FORCE total and by dimension   21.148814    4.074525
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.642785  see above
  kinetic energy EKIN   =        17.356278
  kin. lattice  EKIN_LAT=         0.000000  (temperature  449.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.286507 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2046: real time      0.2373
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135951.39 KBytes
  max/ min on nodes  :       7001.79       4318.56

    ORTHCH:  cpu time      0.2437: real time      0.2454
     LOOP+:  cpu time      8.7031: real time      8.8086


--------------------------------------- Iteration    638(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0639
    SETDIJ:  cpu time      0.0142: real time      0.0142
     EDDAV:  cpu time      3.0864: real time      3.1078
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0552: real time      0.0554
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2226: real time      3.2450

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1512636E+00  (-0.3000961E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9825066 magnetization 

  free energy =  -0.180749150350E+04  energy without entropy=  -0.180749150350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0852
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2393: real time      0.2408
  RMM-DIIS:  cpu time      1.0435: real time      1.0509
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4895: real time      1.5005

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2030844E-02  (-0.2138115E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9823555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6279
  0.6279

  free energy =  -0.180749353434E+04  energy without entropy=  -0.180749353434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.2127: real time      1.2209
    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      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6251: real time      1.6360

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4686530E-03  (-0.4756508E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9822769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6769
  0.6769  0.6769

  free energy =  -0.180749400299E+04  energy without entropy=  -0.180749400299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      0.8996: real time      0.9056
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2605: real time      1.2687

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.2816966E-04  (-0.5481780E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9822769 magnetization 

  free energy =  -0.180749403116E+04  energy without entropy=  -0.180749403116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5891: real time      0.5928
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1807.49403116 eV

  energy  without entropy=    -1807.49403116  energy(sigma->0) =    -1807.49403116
 
 d Force =-0.1489553E+00[-0.230E+00,-0.675E-01]  d Energy =-0.1487535E+00-0.202E-03
 d Force = 0.8586311E+00[ 0.538E+00, 0.118E+01]  d Ewald  = 0.8585421E+00 0.890E-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     5.300183    1.231613
  FORCE total and by dimension   21.332167    4.183706
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.494031  see above
  kinetic energy EKIN   =        17.207721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  445.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.286310 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1922: real time      0.2047
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135945.55 KBytes
  max/ min on nodes  :       7000.42       4317.20

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.9466: real time      9.0215


--------------------------------------- Iteration    639(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7652: real time      2.7845
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8886: real time      2.9088

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1609611E+00  (-0.2133002E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9846752 magnetization 

  free energy =  -0.180733304185E+04  energy without entropy=  -0.180733304185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2352: real time      0.2371
  RMM-DIIS:  cpu time      1.1347: real time      1.1444
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0619: real time      0.0623
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5664: real time      1.5796

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1994611E-02  (-0.2104691E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9841249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6021
  0.6021

  free energy =  -0.180733503646E+04  energy without entropy=  -0.180733503646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0635
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2995: real time      0.3017
  RMM-DIIS:  cpu time      1.3522: real time      1.3640
    ORTHCH:  cpu time      0.0611: real time      0.0615
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0623: real time      0.0626
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8538: real time      1.8693

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5200405E-03  (-0.5303132E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9839036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5984
  0.5984  0.5984

  free energy =  -0.180733555650E+04  energy without entropy=  -0.180733555650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0737
    SETDIJ:  cpu time      0.0173: real time      0.0174
    EDDIAG:  cpu time      0.3128: real time      0.3148
  RMM-DIIS:  cpu time      0.9554: real time      0.9634
    ORTHCH:  cpu time      0.0621: real time      0.0625
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.4208: real time      1.4321

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.2616523E-04  (-0.5241165E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9839036 magnetization 

  free energy =  -0.180733558267E+04  energy without entropy=  -0.180733558267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0613: real time      0.0617
    FORLOC:  cpu time      0.0448: real time      0.0449
    FORNL :  cpu time      0.6776: real time      0.6827
    FORCOR:  cpu time      0.1136: real time      0.1140
    FORHAR:  cpu time      0.0577: real time      0.0581
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.33558267 eV

  energy  without entropy=    -1807.33558267  energy(sigma->0) =    -1807.33558267
 
 d Force =-0.1587370E+00[-0.238E+00,-0.793E-01]  d Energy =-0.1584485E+00-0.289E-03
 d Force = 0.8328820E+00[ 0.520E+00, 0.115E+01]  d Ewald  = 0.8327538E+00 0.128E-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     5.324551    1.243385
  FORCE total and by dimension   21.536064    4.571271
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.335583  see above
  kinetic energy EKIN   =        17.049408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.286175 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2043: real time      0.2421
    FEWALD:  cpu time      0.0087: real time      0.0088

 real space projection operators:
  total allocation   :     135942.94 KBytes
  max/ min on nodes  :       7000.25       4315.42

    ORTHCH:  cpu time      0.2565: real time      0.2586
     LOOP+:  cpu time      9.2639: real time      9.3749


--------------------------------------- Iteration    640(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0641
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time      2.9673: real time      2.9899
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1034: real time      3.1269

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1630611E+00  (-0.3078421E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9860988 magnetization 

  free energy =  -0.180717249540E+04  energy without entropy=  -0.180717249540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0861
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2435: real time      0.2451
  RMM-DIIS:  cpu time      1.0961: real time      1.1043
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0193: real time      0.0193
    CHARGE:  cpu time      0.0531: real time      0.0540
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5687: real time      1.5804

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1999267E-02  (-0.2158368E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9859368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.180717449467E+04  energy without entropy=  -0.180717449467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0629
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2367: real time      0.2381
  RMM-DIIS:  cpu time      1.2174: real time      1.2259
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6387: real time      1.6498

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4871176E-03  (-0.4961564E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9858521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7324
  0.7324  0.7324

  free energy =  -0.180717498179E+04  energy without entropy=  -0.180717498179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8930: real time      0.8990
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2509: real time      1.2592

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.1720545E-04  (-0.5769046E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -31.9858521 magnetization 

  free energy =  -0.180717499899E+04  energy without entropy=  -0.180717499899E+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      0.5835: real time      0.5867
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1807.17499899 eV

  energy  without entropy=    -1807.17499899  energy(sigma->0) =    -1807.17499899
 
 d Force =-0.1608827E+00[-0.238E+00,-0.837E-01]  d Energy =-0.1605837E+00-0.299E-03
 d Force = 0.8275608E+00[ 0.523E+00, 0.113E+01]  d Ewald  = 0.8274027E+00 0.158E-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     5.236132    1.255742
  FORCE total and by dimension   21.750094    4.939389
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.174999  see above
  kinetic energy EKIN   =        16.888949
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.286050 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   451.475
 mean temperature <T/S>/<1/S>  :   451.475

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1983: real time      0.2105
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135929.09 KBytes
  max/ min on nodes  :       6998.50       4314.41

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.9159: real time      8.9933


--------------------------------------- Iteration    641(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8661: real time      2.8854
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9905: real time      3.0107

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1574210E+00  (-0.2316985E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9883388 magnetization 

  free energy =  -0.180701756079E+04  energy without entropy=  -0.180701756079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0167: real time      1.0237
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4300: real time      1.4395

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1859829E-02  (-0.2042510E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9880253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202

  free energy =  -0.180701942062E+04  energy without entropy=  -0.180701942062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.2379: real time      1.2463
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6475: real time      1.6584

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4801950E-03  (-0.4901107E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9878642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  0.7662  0.7662

  free energy =  -0.180701990081E+04  energy without entropy=  -0.180701990081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8918: real time      0.8979
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2511: real time      1.2596

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.1273844E-04  (-0.5693918E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9878642 magnetization 

  free energy =  -0.180701991355E+04  energy without entropy=  -0.180701991355E+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      0.5847: real time      0.5880
    FORCOR:  cpu time      0.1049: real time      0.1054
    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  =     -1807.01991355 eV

  energy  without entropy=    -1807.01991355  energy(sigma->0) =    -1807.01991355
 
 d Force =-0.1552552E+00[-0.230E+00,-0.802E-01]  d Energy =-0.1550854E+00-0.170E-03
 d Force = 0.8437010E+00[ 0.547E+00, 0.114E+01]  d Ewald  = 0.8435109E+00 0.190E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0818


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.417669    1.268007
  FORCE total and by dimension   21.962528    5.276592
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.019914  see above
  kinetic energy EKIN   =        16.734098
  kin. lattice  EKIN_LAT=         0.000000  (temperature  432.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.285816 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1869: real time      0.2140
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135915.91 KBytes
  max/ min on nodes  :       7000.37       4314.59

    ORTHCH:  cpu time      0.2264: real time      0.2277
     LOOP+:  cpu time      8.6671: real time      8.7599


--------------------------------------- Iteration    642(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8470: real time      2.8664
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9704: real time      2.9908

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1443422E+00  (-0.2410865E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9901441 magnetization 

  free energy =  -0.180687555862E+04  energy without entropy=  -0.180687555862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0208: real time      1.0276
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4421

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1873452E-02  (-0.2001098E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9900058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5836
  0.5836

  free energy =  -0.180687743207E+04  energy without entropy=  -0.180687743207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.1984: real time      1.2071
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6099: real time      1.6209

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4708286E-03  (-0.4774469E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9898689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7315
  0.7315  0.7315

  free energy =  -0.180687790290E+04  energy without entropy=  -0.180687790290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      0.8814: real time      0.8878
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2417: real time      1.2503

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.1808882E-04  (-0.5377912E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9898689 magnetization 

  free energy =  -0.180687792099E+04  energy without entropy=  -0.180687792099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6398: real time      0.6434
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1806.87792099 eV

  energy  without entropy=    -1806.87792099  energy(sigma->0) =    -1806.87792099
 
 d Force =-0.1421599E+00[-0.215E+00,-0.692E-01]  d Energy =-0.1419926E+00-0.167E-03
 d Force = 0.8799634E+00[ 0.590E+00, 0.117E+01]  d Ewald  = 0.8797426E+00 0.221E-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     5.698351    1.279477
  FORCE total and by dimension   22.161185    5.571999
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.877921  see above
  kinetic energy EKIN   =        16.592300
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.285621 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1930: real time      0.1994
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135918.23 KBytes
  max/ min on nodes  :       6998.63       4315.34

    ORTHCH:  cpu time      0.2251: real time      0.2267
     LOOP+:  cpu time      8.6558: real time      8.7223


--------------------------------------- Iteration    643(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.0516: real time      3.0742
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0542: real time      0.0547
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1787: real time      3.2024

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1244364E+00  (-0.2850513E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9919238 magnetization 

  free energy =  -0.180675346651E+04  energy without entropy=  -0.180675346651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2414: real time      0.2429
  RMM-DIIS:  cpu time      1.0522: real time      1.0591
    ORTHCH:  cpu time      0.0575: real time      0.0578
       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      1.4791: real time      1.4888

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1921859E-02  (-0.2021795E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9918099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6077
  0.6077

  free energy =  -0.180675538837E+04  energy without entropy=  -0.180675538837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      1.2141: real time      1.2225
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6310: real time      1.6419

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4590665E-03  (-0.4586681E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9917285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7081
  0.7081  0.7081

  free energy =  -0.180675584743E+04  energy without entropy=  -0.180675584743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8616: real time      0.8682
    ORTHCH:  cpu time      0.0569: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2222: real time      1.2314

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2660091E-04  (-0.5298722E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9917285 magnetization 

  free energy =  -0.180675587403E+04  energy without entropy=  -0.180675587403E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6188: real time      0.6223
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1806.75587403 eV

  energy  without entropy=    -1806.75587403  energy(sigma->0) =    -1806.75587403
 
 d Force =-0.1221772E+00[-0.193E+00,-0.512E-01]  d Energy =-0.1220470E+00-0.130E-03
 d Force = 0.9326623E+00[ 0.648E+00, 0.122E+01]  d Ewald  = 0.9324148E+00 0.247E-03


--------------------------------------------------------------------------------------------------------


    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     5.926555    1.289614
  FORCE total and by dimension   22.336772    5.809163
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0179

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.755874  see above
  kinetic energy EKIN   =        16.470419
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.285455 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1871: real time      0.2138
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135919.91 KBytes
  max/ min on nodes  :       6997.77       4314.35

    ORTHCH:  cpu time      0.2264: real time      0.2281
     LOOP+:  cpu time      8.8890: real time      8.9975


--------------------------------------- Iteration    644(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7516: real time      2.7713
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8746: real time      2.8952

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9836145E-01  (-0.2329236E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -31.9932764 magnetization 

  free energy =  -0.180665748598E+04  energy without entropy=  -0.180665748598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0819
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      1.0601: real time      1.0673
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4946: real time      1.5045

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1806064E-02  (-0.1892552E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9934557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6328
  0.6328

  free energy =  -0.180665929205E+04  energy without entropy=  -0.180665929205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2328: real time      0.2365
  RMM-DIIS:  cpu time      1.2421: real time      1.2512
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6565: real time      1.6702

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4432462E-03  (-0.4445651E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9935229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617  0.6617

  free energy =  -0.180665973529E+04  energy without entropy=  -0.180665973529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2362: real time      0.2377
  RMM-DIIS:  cpu time      0.8556: real time      0.8616
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2205: real time      1.2288

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.2999252E-04  (-0.5042551E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9935229 magnetization 

  free energy =  -0.180665976529E+04  energy without entropy=  -0.180665976529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5836: real time      0.5873
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1806.65976529 eV

  energy  without entropy=    -1806.65976529  energy(sigma->0) =    -1806.65976529
 
 d Force =-0.9622663E-01[-0.166E+00,-0.268E-01]  d Energy =-0.9610875E-01-0.118E-03
 d Force = 0.9959637E+00[ 0.715E+00, 0.128E+01]  d Ewald  = 0.9957017E+00 0.262E-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     6.087924    1.297586
  FORCE total and by dimension   22.474850    5.974842
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.659765  see above
  kinetic energy EKIN   =        16.374392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.285374 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2058: real time      0.2131
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135920.33 KBytes
  max/ min on nodes  :       6997.81       4315.40

    ORTHCH:  cpu time      0.2277: real time      0.2290
     LOOP+:  cpu time      8.6098: real time      8.6805


--------------------------------------- Iteration    645(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7043: real time      2.7231
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8266: real time      2.8463

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6809123E-01  (-0.2273039E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9946951 magnetization 

  free energy =  -0.180659164407E+04  energy without entropy=  -0.180659164407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0897: real time      0.0917
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0297: real time      1.0370
    ORTHCH:  cpu time      0.0920: real time      0.0924
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5070: real time      1.5186

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1889784E-02  (-0.1975758E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9949073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368

  free energy =  -0.180659353385E+04  energy without entropy=  -0.180659353385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0703: real time      0.0708
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2107: real time      1.2197
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6340: real time      1.6454

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4797542E-03  (-0.4796816E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9949945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6574
  0.6574  0.6574

  free energy =  -0.180659401360E+04  energy without entropy=  -0.180659401360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      0.8664: real time      0.8723
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2262: real time      1.2345

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3080402E-04  (-0.5139905E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9949945 magnetization 

  free energy =  -0.180659404441E+04  energy without entropy=  -0.180659404441E+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      0.5854: real time      0.5886
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.59404441 eV

  energy  without entropy=    -1806.59404441  energy(sigma->0) =    -1806.59404441
 
 d Force =-0.6590230E-01[-0.134E+00, 0.233E-02]  d Energy =-0.6572088E-01-0.181E-03
 d Force = 0.1061848E+01[ 0.781E+00, 0.134E+01]  d Ewald  = 0.1061590E+01 0.259E-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     6.169367    1.302553
  FORCE total and by dimension   22.560873    6.056699
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.594044  see above
  kinetic energy EKIN   =        16.308557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.285487 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1950: real time      0.2037
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135927.71 KBytes
  max/ min on nodes  :       6996.88       4318.72

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.5429: real time      8.6129


--------------------------------------- Iteration    646(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      3.0815: real time      3.1264
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.2064: real time      3.2521

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3549868E-01  (-0.2691186E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9956300 magnetization 

  free energy =  -0.180655851493E+04  energy without entropy=  -0.180655851493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0635: real time      1.0716
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0010: real time      0.0551
    --------------------------------------------
      LOOP:  cpu time      1.4777: real time      1.5425

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1860177E-02  (-0.1966721E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9961286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6326
  0.6326

  free energy =  -0.180656037510E+04  energy without entropy=  -0.180656037510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.2001: real time      1.2086
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6081: real time      1.6191

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4482134E-03  (-0.4493238E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9963381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6883
  0.6883  0.6883

  free energy =  -0.180656082332E+04  energy without entropy=  -0.180656082332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      0.8486: real time      0.8542
    ORTHCH:  cpu time      0.0566: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2065: real time      1.2146

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2493533E-04  (-0.5067118E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -31.9963381 magnetization 

  free energy =  -0.180656084825E+04  energy without entropy=  -0.180656084825E+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      0.5815: real time      0.5847
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1806.56084825 eV

  energy  without entropy=    -1806.56084825  energy(sigma->0) =    -1806.56084825
 
 d Force =-0.3336467E-01[-0.101E+00, 0.344E-01]  d Energy =-0.3319616E-01-0.169E-03
 d Force = 0.1120751E+01[ 0.838E+00, 0.140E+01]  d Ewald  = 0.1120517E+01 0.234E-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     6.162576    1.304031
  FORCE total and by dimension   22.586472    6.047217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.560848  see above
  kinetic energy EKIN   =        16.275108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.285740 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1929: real time      0.1997
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135933.54 KBytes
  max/ min on nodes  :       6997.78       4315.34

    ORTHCH:  cpu time      0.2272: real time      0.2286
     LOOP+:  cpu time      8.8555: real time      9.0035


--------------------------------------- Iteration    647(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8360: real time      2.8565
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9583: real time      2.9797

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3125991E-02  (-0.2125714E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9963233 magnetization 

  free energy =  -0.180655769733E+04  energy without entropy=  -0.180655769733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0825
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.0247: real time      1.0319
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4603: real time      1.4699

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1695792E-02  (-0.1813197E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9970989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5928
  0.5928

  free energy =  -0.180655939312E+04  energy without entropy=  -0.180655939312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      1.2088: real time      1.2175
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6228: real time      1.6343

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4409527E-03  (-0.4492167E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9974190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6887
  0.6887  0.6887

  free energy =  -0.180655983407E+04  energy without entropy=  -0.180655983407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2339: real time      0.2353
  RMM-DIIS:  cpu time      0.8666: real time      0.8733
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2283: real time      1.2373

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.1708935E-04  (-0.4929917E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9974190 magnetization 

  free energy =  -0.180655985116E+04  energy without entropy=  -0.180655985116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6001: real time      0.6039
    FORCOR:  cpu time      0.1169: real time      0.1175
    FORHAR:  cpu time      0.0583: 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  =     -1806.55985116 eV

  energy  without entropy=    -1806.55985116  energy(sigma->0) =    -1806.55985116
 
 d Force =-0.1218861E-02[-0.692E-01, 0.667E-01]  d Energy =-0.9970929E-03-0.222E-03
 d Force = 0.1162336E+01[ 0.874E+00, 0.145E+01]  d Ewald  = 0.1162130E+01 0.207E-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     6.062786    1.301795
  FORCE total and by dimension   22.547753    5.941626
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.559851  see above
  kinetic energy EKIN   =        16.273641
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.286210 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2067: real time      0.2801
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135951.84 KBytes
  max/ min on nodes  :       7000.57       4316.12

    ORTHCH:  cpu time      0.2548: real time      0.2564
     LOOP+:  cpu time      8.7115: real time      8.8483


--------------------------------------- Iteration    648(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      3.0865: real time      3.1096
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0763: real time      0.0766
    MIXING:  cpu time      0.0109: real time      0.0110
    --------------------------------------------
      LOOP:  cpu time      3.2502: real time      3.2744

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2558181E-01  (-0.2680698E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9967387 magnetization 

  free energy =  -0.180658541587E+04  energy without entropy=  -0.180658541587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2649: real time      0.2665
  RMM-DIIS:  cpu time      1.0674: real time      1.0750
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5144: real time      1.5249

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1835665E-02  (-0.1993474E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9977516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.6104

  free energy =  -0.180658725154E+04  energy without entropy=  -0.180658725154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2352: real time      0.2366
  RMM-DIIS:  cpu time      1.2057: real time      1.2141
    ORTHCH:  cpu time      0.0576: real time      0.0579
       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      1.6232: real time      1.6341

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4671628E-03  (-0.4732283E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9981603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  0.7650  0.7650

  free energy =  -0.180658771870E+04  energy without entropy=  -0.180658771870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8844: real time      0.8907
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2449: real time      1.2536

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.1654669E-04  (-0.5675704E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9981603 magnetization 

  free energy =  -0.180658773525E+04  energy without entropy=  -0.180658773525E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0653: real time      0.0657
    FORLOC:  cpu time      0.0581: real time      0.0583
    FORNL :  cpu time      0.5933: real time      0.5970
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1806.58773525 eV

  energy  without entropy=    -1806.58773525  energy(sigma->0) =    -1806.58773525
 
 d Force = 0.2766270E-01[-0.413E-01, 0.967E-01]  d Energy = 0.2788409E-01-0.221E-03
 d Force = 0.1176382E+01[ 0.880E+00, 0.147E+01]  d Ewald  = 0.1176214E+01 0.168E-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     5.874182    1.295745
  FORCE total and by dimension   22.442969    5.743834
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.587735  see above
  kinetic energy EKIN   =        16.300906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.286829 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1966: real time      0.2037
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135951.20 KBytes
  max/ min on nodes  :       6999.11       4317.79

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      9.0256: real time      9.0971


--------------------------------------- Iteration    649(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0673: real time      0.0683
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7745: real time      2.7937
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0533: real time      0.0535
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9086: real time      2.9291

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4874487E-01  (-0.2358299E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9970510 magnetization 

  free energy =  -0.180663646358E+04  energy without entropy=  -0.180663646358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0243: real time      1.0313
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4371: real time      1.4468

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1778095E-02  (-0.1933005E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9982524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6205
  0.6205

  free energy =  -0.180663824167E+04  energy without entropy=  -0.180663824167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.2406: real time      1.2490
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6544: real time      1.6654

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4575655E-03  (-0.4608159E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9987516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  0.7735  0.7735

  free energy =  -0.180663869924E+04  energy without entropy=  -0.180663869924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      0.8656: real time      0.8719
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2260: real time      1.2346

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.1970011E-04  (-0.5575488E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9987516 magnetization 

  free energy =  -0.180663871894E+04  energy without entropy=  -0.180663871894E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0505: real time      0.0507
    FORNL :  cpu time      0.6093: real time      0.6140
    FORCOR:  cpu time      0.1059: real time      0.1063
    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  =     -1806.63871894 eV

  energy  without entropy=    -1806.63871894  energy(sigma->0) =    -1806.63871894
 
 d Force = 0.5075251E-01[-0.198E-01, 0.121E+00]  d Energy = 0.5098369E-01-0.231E-03
 d Force = 0.1154333E+01[ 0.847E+00, 0.146E+01]  d Ewald  = 0.1154202E+01 0.131E-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     5.605025    1.286879
  FORCE total and by dimension   22.289394    5.461218
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.638719  see above
  kinetic energy EKIN   =        16.351143
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.287576 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1861: real time      0.2189
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135945.56 KBytes
  max/ min on nodes  :       7003.07       4316.55

    ORTHCH:  cpu time      0.2262: real time      0.2276
     LOOP+:  cpu time      8.6121: real time      8.7068


--------------------------------------- Iteration    650(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.7680: real time      2.7872
       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      2.8926: real time      2.9127

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6391407E-01  (-0.2910774E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9973655 magnetization 

  free energy =  -0.180670261330E+04  energy without entropy=  -0.180670261330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0218: real time      1.0289
    ORTHCH:  cpu time      0.0571: real time      0.0575
       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      1.4363: real time      1.4460

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1948047E-02  (-0.2065384E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9987095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6312
  0.6312

  free energy =  -0.180670456135E+04  energy without entropy=  -0.180670456135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.1989: real time      1.2073
    ORTHCH:  cpu time      0.0782: real time      0.0942
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6343: real time      1.6613

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4864357E-03  (-0.4839831E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9992959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7141
  0.7141  0.7141

  free energy =  -0.180670504778E+04  energy without entropy=  -0.180670504778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0389: real time      0.0393
    EDDIAG:  cpu time      0.2888: real time      0.2910
  RMM-DIIS:  cpu time      0.8654: real time      0.8716
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3114: real time      1.3210

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.2974899E-04  (-0.5581253E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9992959 magnetization 

  free energy =  -0.180670507753E+04  energy without entropy=  -0.180670507753E+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      0.5831: real time      0.5864
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1806.70507753 eV

  energy  without entropy=    -1806.70507753  energy(sigma->0) =    -1806.70507753
 
 d Force = 0.6606029E-01[-0.660E-02, 0.139E+00]  d Energy = 0.6635860E-01-0.298E-03
 d Force = 0.1090177E+01[ 0.771E+00, 0.141E+01]  d Ewald  = 0.1090084E+01 0.928E-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     5.264268    1.275829
  FORCE total and by dimension   22.097999    5.101512
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.705078  see above
  kinetic energy EKIN   =        16.416611
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.288467 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   424.584
 mean temperature <T/S>/<1/S>  :   424.584

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1978: real time      0.2107
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135946.38 KBytes
  max/ min on nodes  :       7002.58       4313.78

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.6271: real time      8.7165


--------------------------------------- Iteration    651(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8395: real time      2.8591
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9640: real time      2.9844

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6947105E-01  (-0.2047104E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9971065 magnetization 

  free energy =  -0.180677451884E+04  energy without entropy=  -0.180677451884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0926: real time      0.0932
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0695: real time      1.0766
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5148: real time      1.5245

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.2262259E-02  (-0.2347727E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9988912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6329
  0.6329

  free energy =  -0.180677678109E+04  energy without entropy=  -0.180677678109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.2116: real time      1.2221
    ORTHCH:  cpu time      0.0570: real time      0.0572
       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      1.6257: real time      1.6387

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.6165234E-03  (-0.6151454E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9996919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  0.6615  0.6615

  free energy =  -0.180677739762E+04  energy without entropy=  -0.180677739762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.9047: real time      0.9111
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2645: real time      1.2732

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.4358629E-04  (-0.6114077E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9996919 magnetization 

  free energy =  -0.180677744120E+04  energy without entropy=  -0.180677744120E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5806: real time      0.5882
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.77744120 eV

  energy  without entropy=    -1806.77744120  energy(sigma->0) =    -1806.77744120
 
 d Force = 0.7207273E-01[-0.304E-02, 0.147E+00]  d Energy = 0.7236367E-01-0.291E-03
 d Force = 0.9812402E+00[ 0.649E+00, 0.131E+01]  d Ewald  = 0.9811772E+00 0.629E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     4.871081    1.263994
  FORCE total and by dimension   21.893019    4.681709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.777441  see above
  kinetic energy EKIN   =        16.488072
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.289369 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1888: real time      0.2191
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135939.68 KBytes
  max/ min on nodes  :       7003.72       4314.79

    ORTHCH:  cpu time      0.2261: real time      0.2273
     LOOP+:  cpu time      8.7085: real time      8.8163


--------------------------------------- Iteration    652(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8978: real time      2.9194
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0214: real time      3.0439

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.6590232E-01  (-0.2924767E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -31.9976506 magnetization 

  free energy =  -0.180684329994E+04  energy without entropy=  -0.180684329994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0963
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2302
  RMM-DIIS:  cpu time      1.0229: real time      1.0308
    ORTHCH:  cpu time      0.0555: real time      0.0557
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4656: real time      1.4769

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2117678E-02  (-0.2216984E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -31.9993295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6660
  0.6660

  free energy =  -0.180684541761E+04  energy without entropy=  -0.180684541761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      1.3043: real time      1.3139
    ORTHCH:  cpu time      0.0615: real time      0.0618
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0638: real time      0.0641
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7361: real time      1.7487

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5653684E-03  (-0.5632880E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0001449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6704
  0.6704  0.6704

  free energy =  -0.180684598298E+04  energy without entropy=  -0.180684598298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0621: real time      0.0626
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2613: real time      0.2630
  RMM-DIIS:  cpu time      0.9423: real time      0.9486
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.3393: real time      1.3482

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3540739E-04  (-0.5667353E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.0001449 magnetization 

  free energy =  -0.180684601839E+04  energy without entropy=  -0.180684601839E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0578: real time      0.0581
    FORLOC:  cpu time      0.0425: real time      0.0426
    FORNL :  cpu time      0.6311: real time      0.6344
    FORCOR:  cpu time      0.1062: real time      0.1066
    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  =     -1806.84601839 eV

  energy  without entropy=    -1806.84601839  energy(sigma->0) =    -1806.84601839
 
 d Force = 0.6823775E-01[-0.938E-02, 0.146E+00]  d Energy = 0.6857719E-01-0.339E-03
 d Force = 0.8286149E+00[ 0.484E+00, 0.117E+01]  d Ewald  = 0.8285654E+00 0.495E-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     4.445167    1.252274
  FORCE total and by dimension   21.690024    4.218868
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.846018  see above
  kinetic energy EKIN   =        16.555726
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.290293 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.2089: real time      0.2152
    FEWALD:  cpu time      0.0121: real time      0.0121

 real space projection operators:
  total allocation   :     135938.31 KBytes
  max/ min on nodes  :       7005.48       4313.13

    ORTHCH:  cpu time      0.2483: real time      0.2497
     LOOP+:  cpu time      9.0234: real time      9.0953


--------------------------------------- Iteration    653(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.9691: real time      2.9930
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0959: real time      3.1206

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.5270673E-01  (-0.3526722E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -31.9986844 magnetization 

  free energy =  -0.180689868971E+04  energy without entropy=  -0.180689868971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0204: real time      1.0288
    ORTHCH:  cpu time      0.0575: real time      0.0578
       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      1.4344: real time      1.4454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2101731E-02  (-0.2191611E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0000845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.6316

  free energy =  -0.180690079144E+04  energy without entropy=  -0.180690079144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.2079: real time      1.2158
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6191: real time      1.6295

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5218302E-03  (-0.5219468E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0007963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6520
  0.6520  0.6520

  free energy =  -0.180690131327E+04  energy without entropy=  -0.180690131327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0798
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      0.8843: real time      0.8904
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2465: real time      1.2713

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.3627408E-04  (-0.5661921E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0007963 magnetization 

  free energy =  -0.180690134955E+04  energy without entropy=  -0.180690134955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5903: real time      0.5936
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1806.90134955 eV

  energy  without entropy=    -1806.90134955  energy(sigma->0) =    -1806.90134955
 
 d Force = 0.5498128E-01[-0.249E-01, 0.135E+00]  d Energy = 0.5533116E-01-0.350E-03
 d Force = 0.6370599E+00[ 0.281E+00, 0.993E+00]  d Ewald  = 0.6370263E+00 0.336E-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     4.343181    1.241946
  FORCE total and by dimension   21.511139    3.898543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.901350  see above
  kinetic energy EKIN   =        16.610196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.291153 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1956: real time      0.2024
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135937.90 KBytes
  max/ min on nodes  :       7007.94       4312.46

    ORTHCH:  cpu time      0.2234: real time      0.2250
     LOOP+:  cpu time      8.7490: real time      8.8372


--------------------------------------- Iteration    654(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8539: real time      2.8733
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9775: real time      2.9978

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3152004E-01  (-0.2411089E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -31.9997717 magnetization 

  free energy =  -0.180693283331E+04  energy without entropy=  -0.180693283331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0864
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0168: real time      1.0241
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4522: real time      1.4622

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1859139E-02  (-0.1967806E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0009968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5724
  0.5724

  free energy =  -0.180693469245E+04  energy without entropy=  -0.180693469245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.2049: real time      1.2161
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6294

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4837369E-03  (-0.4909235E-03)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0016588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6493
  0.6493  0.6493

  free energy =  -0.180693517619E+04  energy without entropy=  -0.180693517619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0113
    EDDIAG:  cpu time      0.2925: real time      0.2944
  RMM-DIIS:  cpu time      0.9193: real time      0.9256
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3392: real time      1.3485

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2076820E-04  (-0.5158626E-04)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0016588 magnetization 

  free energy =  -0.180693519695E+04  energy without entropy=  -0.180693519695E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5852
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1806.93519695 eV

  energy  without entropy=    -1806.93519695  energy(sigma->0) =    -1806.93519695
 
 d Force = 0.3341568E-01[-0.484E-01, 0.115E+00]  d Energy = 0.3384741E-01-0.432E-03
 d Force = 0.4146600E+00[ 0.496E-01, 0.780E+00]  d Ewald  = 0.4146271E+00 0.329E-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     4.364659    1.233676
  FORCE total and by dimension   21.367896    3.943674
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.935197  see above
  kinetic energy EKIN   =        16.643207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.291990 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1875: real time      0.2229
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135940.11 KBytes
  max/ min on nodes  :       7008.05       4311.12

    ORTHCH:  cpu time      0.2462: real time      0.2480
     LOOP+:  cpu time      8.7433: real time      8.8416


--------------------------------------- Iteration    655(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0635
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      2.9983: real time      3.0207
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1325: real time      3.1558

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2940403E-02  (-0.2367262E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0009913 magnetization 

  free energy =  -0.180693811659E+04  energy without entropy=  -0.180693811659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2423: real time      0.2440
  RMM-DIIS:  cpu time      1.0581: real time      1.0654
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4860: real time      1.4961

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2062858E-02  (-0.2210844E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0022037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5695
  0.5695

  free energy =  -0.180694017945E+04  energy without entropy=  -0.180694017945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2368: real time      0.2382
  RMM-DIIS:  cpu time      1.2462: real time      1.2555
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6645: real time      1.6764

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5690097E-03  (-0.5769422E-03)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0027199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  0.7405  0.7405

  free energy =  -0.180694074846E+04  energy without entropy=  -0.180694074846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2386: real time      0.2401
  RMM-DIIS:  cpu time      0.9178: real time      0.9281
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2854: real time      1.2981

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) :-0.1939128E-04  (-0.6080452E-04)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0027199 magnetization 

  free energy =  -0.180694076785E+04  energy without entropy=  -0.180694076785E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5882: real time      0.5917
    FORCOR:  cpu time      0.1013: real time      0.1018
    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  =     -1806.94076785 eV

  energy  without entropy=    -1806.94076785  energy(sigma->0) =    -1806.94076785
 
 d Force = 0.5183942E-02[-0.781E-01, 0.885E-01]  d Energy = 0.5570894E-02-0.387E-03
 d Force = 0.1721088E+00[-0.199E+00, 0.544E+00]  d Ewald  = 0.1720825E+00 0.263E-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     4.332333    1.228006
  FORCE total and by dimension   21.269693    3.934543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.940768  see above
  kinetic energy EKIN   =        16.648112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.292655 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1873: real time      0.2211
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135949.39 KBytes
  max/ min on nodes  :       7011.81       4308.53

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.9160: real time      9.0184


--------------------------------------- Iteration    656(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time      2.9306: real time      2.9546
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0628: real time      0.0632
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0680: real time      3.0929

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2989793E-01  (-0.2738514E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0029314 magnetization 

  free energy =  -0.180691085053E+04  energy without entropy=  -0.180691085053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0638
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2700: real time      0.2721
  RMM-DIIS:  cpu time      1.1425: real time      1.1530
    ORTHCH:  cpu time      0.0619: real time      0.0623
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0617: real time      0.0624
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6150: real time      1.6297

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2009669E-02  (-0.2171973E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0037792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6075
  0.6075

  free energy =  -0.180691286020E+04  energy without entropy=  -0.180691286020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0636
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2695: real time      0.2713
  RMM-DIIS:  cpu time      1.4030: real time      1.4136
    ORTHCH:  cpu time      0.0604: real time      0.0607
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8688: real time      1.8826

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5521222E-03  (-0.5576212E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0041631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  0.7683  0.7683

  free energy =  -0.180691341232E+04  energy without entropy=  -0.180691341232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2528: real time      0.2545
  RMM-DIIS:  cpu time      0.9960: real time      1.0074
    ORTHCH:  cpu time      0.0621: real time      0.0628
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3853: real time      1.3997

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1985745E-04  (-0.6294984E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0041631 magnetization 

  free energy =  -0.180691343218E+04  energy without entropy=  -0.180691343218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0624: real time      0.0628
    FORLOC:  cpu time      0.0451: real time      0.0452
    FORNL :  cpu time      0.6715: real time      0.6767
    FORCOR:  cpu time      0.1141: real time      0.1148
    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  =     -1806.91343218 eV

  energy  without entropy=    -1806.91343218  energy(sigma->0) =    -1806.91343218
 
 d Force =-0.2776295E-01[-0.112E+00, 0.566E-01]  d Energy =-0.2733567E-01-0.427E-03
 d Force =-0.7812625E-01[-0.453E+00, 0.297E+00]  d Ewald  =-0.7815122E-01 0.250E-04


--------------------------------------------------------------------------------------------------------


    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     4.254311    1.225476
  FORCE total and by dimension   21.225866    3.872141
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.913432  see above
  kinetic energy EKIN   =        16.620214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.293218 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2147: real time      0.2224
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135941.42 KBytes
  max/ min on nodes  :       7013.74       4304.71

    ORTHCH:  cpu time      0.2558: real time      0.2578
     LOOP+:  cpu time      9.4743: real time      9.5634


--------------------------------------- Iteration    657(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0656
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      3.2204: real time      3.2511
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0624: real time      0.0629
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.3633: real time      3.3952

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6488708E-01  (-0.2704834E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0052439 magnetization 

  free energy =  -0.180684852524E+04  energy without entropy=  -0.180684852524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0642
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2675: real time      0.2697
  RMM-DIIS:  cpu time      1.1406: real time      1.1509
    ORTHCH:  cpu time      0.0626: real time      0.0630
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0616: real time      0.0624
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6117: real time      1.6264

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1853699E-02  (-0.1957472E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0056251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6239
  0.6239

  free energy =  -0.180685037894E+04  energy without entropy=  -0.180685037894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2656: real time      0.2679
  RMM-DIIS:  cpu time      1.3544: real time      1.3672
    ORTHCH:  cpu time      0.0624: real time      0.0627
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0615: real time      0.0622
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8213: real time      1.8380

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4664943E-03  (-0.4686604E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0057873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6831
  0.6831  0.6831

  free energy =  -0.180685084544E+04  energy without entropy=  -0.180685084544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0643
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2660: real time      0.2683
  RMM-DIIS:  cpu time      0.9618: real time      0.9697
    ORTHCH:  cpu time      0.0632: real time      0.0635
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3686: real time      1.3798

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.2625724E-04  (-0.5038688E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0057873 magnetization 

  free energy =  -0.180685087169E+04  energy without entropy=  -0.180685087169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0602: real time      0.0606
    FORLOC:  cpu time      0.0436: real time      0.0437
    FORNL :  cpu time      0.6430: real time      0.6531
    FORCOR:  cpu time      0.1079: real time      0.1084
    FORHAR:  cpu time      0.0539: 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  =     -1806.85087169 eV

  energy  without entropy=    -1806.85087169  energy(sigma->0) =    -1806.85087169
 
 d Force =-0.6300524E-01[-0.148E+00, 0.215E-01]  d Energy =-0.6256048E-01-0.445E-03
 d Force =-0.3224949E+00[-0.698E+00, 0.527E-01]  d Ewald  =-0.3225295E+00 0.346E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0812: 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     4.133148    1.226086
  FORCE total and by dimension   21.236428    3.755347
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.850872  see above
  kinetic energy EKIN   =        16.557225
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.293647 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1944: real time      0.2312
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135950.55 KBytes
  max/ min on nodes  :       7017.96       4303.26

    ORTHCH:  cpu time      0.2665: real time      0.2681
     LOOP+:  cpu time      9.6470: real time      9.8029


--------------------------------------- Iteration    658(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0298: real time      0.0299
     EDDAV:  cpu time      2.8641: real time      2.8857
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0754: real time      0.0757
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0323: real time      3.0548

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.9992580E-01  (-0.1996346E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0071709 magnetization 

  free energy =  -0.180675091964E+04  energy without entropy=  -0.180675091964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0872
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2634: real time      0.2649
  RMM-DIIS:  cpu time      1.0223: real time      1.0299
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4943: real time      1.5047

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1692618E-02  (-0.1788674E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0076569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  0.6729

  free energy =  -0.180675261225E+04  energy without entropy=  -0.180675261225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.2118: real time      1.2206
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6264: real time      1.6378

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4681032E-03  (-0.4715717E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0079599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606  0.6606

  free energy =  -0.180675308036E+04  energy without entropy=  -0.180675308036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2364: real time      0.2379
  RMM-DIIS:  cpu time      0.8754: real time      0.8817
    ORTHCH:  cpu time      0.0566: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2404: real time      1.2493

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2394051E-04  (-0.4412885E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0079599 magnetization 

  free energy =  -0.180675310430E+04  energy without entropy=  -0.180675310430E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5944: real time      0.5979
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0497: 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  =     -1806.75310430 eV

  energy  without entropy=    -1806.75310430  energy(sigma->0) =    -1806.75310430
 
 d Force =-0.9818344E-01[-0.183E+00,-0.138E-01]  d Energy =-0.9776740E-01-0.416E-03
 d Force =-0.5471930E+00[-0.919E+00,-0.175E+00]  d Ewald  =-0.5472387E+00 0.457E-04


--------------------------------------------------------------------------------------------------------


    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     4.039119    1.230091
  FORCE total and by dimension   21.305793    3.599032
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.753104  see above
  kinetic energy EKIN   =        16.459212
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.293892 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1937: real time      0.2010
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135953.23 KBytes
  max/ min on nodes  :       7018.45       4303.17

    ORTHCH:  cpu time      0.2323: real time      0.2337
     LOOP+:  cpu time      8.7588: real time      8.8316


--------------------------------------- Iteration    659(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7374: real time      2.7599
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8633: real time      2.8867

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1331479E+00  (-0.3080188E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0100111 magnetization 

  free energy =  -0.180661993245E+04  energy without entropy=  -0.180661993245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0797
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0291: real time      1.0371
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4611: real time      1.4717

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1973155E-02  (-0.2084258E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0101579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7018
  0.7018

  free energy =  -0.180662190561E+04  energy without entropy=  -0.180662190561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2813: real time      1.2907
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6927: real time      1.7047

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5063693E-03  (-0.5069766E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0101845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800  0.6800

  free energy =  -0.180662241198E+04  energy without entropy=  -0.180662241198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      0.9178: real time      0.9250
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2805: real time      1.2901

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3101166E-04  (-0.5233363E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0101845 magnetization 

  free energy =  -0.180662244299E+04  energy without entropy=  -0.180662244299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0611: real time      0.0614
    FORLOC:  cpu time      0.0429: real time      0.0430
    FORNL :  cpu time      0.5825: real time      0.5917
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1806.62244299 eV

  energy  without entropy=    -1806.62244299  energy(sigma->0) =    -1806.62244299
 
 d Force =-0.1310721E+00[-0.215E+00,-0.475E-01]  d Energy =-0.1306613E+00-0.411E-03
 d Force =-0.7389031E+00[-0.110E+01,-0.373E+00]  d Ewald  =-0.7389653E+00 0.621E-04


--------------------------------------------------------------------------------------------------------


    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     4.091153    1.237180
  FORCE total and by dimension   21.428585    3.399192
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.622443  see above
  kinetic energy EKIN   =        16.328459
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.293984 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1878: real time      0.2279
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135956.77 KBytes
  max/ min on nodes  :       7021.48       4302.49

    ORTHCH:  cpu time      0.2237: real time      0.2253
     LOOP+:  cpu time      8.6508: real time      8.7635


--------------------------------------- Iteration    660(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.1640: real time      3.1888
       DOS:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.0601: real time      0.0604
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.3021: real time      3.3279

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1613441E+00  (-0.2981851E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0129818 magnetization 

  free energy =  -0.180646106786E+04  energy without entropy=  -0.180646106786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0675
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2514: real time      0.2530
  RMM-DIIS:  cpu time      1.0788: real time      1.0867
    ORTHCH:  cpu time      0.0576: real time      0.0585
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5198: real time      1.5365

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1999242E-02  (-0.2085301E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0129789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220

  free energy =  -0.180646306710E+04  energy without entropy=  -0.180646306710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2399: real time      0.2414
  RMM-DIIS:  cpu time      1.3344: real time      1.3442
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7569: real time      1.7693

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4894622E-03  (-0.4962938E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0130038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5818
  0.5818  0.5818

  free energy =  -0.180646355657E+04  energy without entropy=  -0.180646355657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2342: real time      0.2358
  RMM-DIIS:  cpu time      0.8834: real time      0.8897
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2451: real time      1.2539

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.3197331E-04  (-0.5129399E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0130038 magnetization 

  free energy =  -0.180646358854E+04  energy without entropy=  -0.180646358854E+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      0.5881: real time      0.5915
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1806.46358854 eV

  energy  without entropy=    -1806.46358854  energy(sigma->0) =    -1806.46358854
 
 d Force =-0.1592473E+00[-0.241E+00,-0.770E-01]  d Energy =-0.1588544E+00-0.393E-03
 d Force =-0.8854951E+00[-0.124E+01,-0.529E+00]  d Ewald  =-0.8855736E+00 0.785E-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     4.119226    1.246896
  FORCE total and by dimension   21.596877    3.240765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.463589  see above
  kinetic energy EKIN   =        16.169668
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.293921 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   427.127
 mean temperature <T/S>/<1/S>  :   427.127

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1995: real time      0.2130
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.23 KBytes
  max/ min on nodes  :       7022.62       4303.64

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      9.1825: real time      9.2705


--------------------------------------- Iteration    661(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8482: real time      2.8689
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0711: real time      0.0714
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9915: real time      3.0133

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1821789E+00  (-0.2441006E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0168144 magnetization 

  free energy =  -0.180628137768E+04  energy without entropy=  -0.180628137768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1142: real time      0.1148
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0196: real time      1.0270
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.4842: real time      1.4943

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1931522E-02  (-0.2057886E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0161909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5602
  0.5602

  free energy =  -0.180628330921E+04  energy without entropy=  -0.180628330921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2317: real time      0.2339
  RMM-DIIS:  cpu time      1.2551: real time      1.2643
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6680: real time      1.6806

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5139522E-03  (-0.5257367E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0158578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6624
  0.6624  0.6624

  free energy =  -0.180628382316E+04  energy without entropy=  -0.180628382316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.8744: real time      0.8807
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2320: real time      1.2406

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.1384444E-04  (-0.5194609E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0158578 magnetization 

  free energy =  -0.180628383700E+04  energy without entropy=  -0.180628383700E+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      0.5872: real time      0.5906
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0505: 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  =     -1806.28383700 eV

  energy  without entropy=    -1806.28383700  energy(sigma->0) =    -1806.28383700
 
 d Force =-0.1802045E+00[-0.260E+00,-0.100E+00]  d Energy =-0.1797515E+00-0.453E-03
 d Force =-0.9771183E+00[-0.132E+01,-0.632E+00]  d Ewald  =-0.9772118E+00 0.934E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.1049


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.124553    1.258607
  FORCE total and by dimension   21.799709    3.282693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.283837  see above
  kinetic energy EKIN   =        15.990030
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.293807 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1868: real time      0.2077
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135954.41 KBytes
  max/ min on nodes  :       7024.41       4302.12

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.7202: real time      8.8334


--------------------------------------- Iteration    662(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8851: real time      2.9062
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0087: real time      3.0306

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1939179E+00  (-0.3142799E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0196918 magnetization 

  free energy =  -0.180608990523E+04  energy without entropy=  -0.180608990523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      1.0157: real time      1.0232
    ORTHCH:  cpu time      0.0573: real time      0.0576
       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      1.4338: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1949149E-02  (-0.2142570E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0192459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6049
  0.6049

  free energy =  -0.180609185438E+04  energy without entropy=  -0.180609185438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2359: real time      0.2381
  RMM-DIIS:  cpu time      1.2069: real time      1.2163
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6236: real time      1.6363

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5238457E-03  (-0.5357285E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0191423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  0.7804  0.7804

  free energy =  -0.180609237822E+04  energy without entropy=  -0.180609237822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      0.9170: real time      0.9244
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2780: real time      1.2878

 eigenvalue-minimisations  :  1331
 total energy-change (2. order) :-0.5309412E-05  (-0.5953366E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0191423 magnetization 

  free energy =  -0.180609238353E+04  energy without entropy=  -0.180609238353E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0407: real time      0.0409
    FORNL :  cpu time      0.6691: real time      0.6738
    FORCOR:  cpu time      0.1139: real time      0.1145
    FORHAR:  cpu time      0.0580: real time      0.0582
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.09238353 eV

  energy  without entropy=    -1806.09238353  energy(sigma->0) =    -1806.09238353
 
 d Force =-0.1918583E+00[-0.269E+00,-0.114E+00]  d Energy =-0.1914535E+00-0.405E-03
 d Force =-0.1007097E+01[-0.134E+01,-0.675E+00]  d Ewald  =-0.1007201E+01 0.103E-03


--------------------------------------------------------------------------------------------------------


    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     4.106604    1.271365
  FORCE total and by dimension   22.020680    3.289195
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.092384  see above
  kinetic energy EKIN   =        15.798811
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.293573 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.2104: real time      0.2184
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135954.32 KBytes
  max/ min on nodes  :       7026.70       4300.09

    ORTHCH:  cpu time      0.2717: real time      0.2733
     LOOP+:  cpu time      8.8741: real time      8.9496


--------------------------------------- Iteration    663(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0618
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      3.3832: real time      3.4280
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.5107: real time      3.5564

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1950726E+00  (-0.2555511E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0237233 magnetization 

  free energy =  -0.180589730560E+04  energy without entropy=  -0.180589730560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2355: real time      0.2370
  RMM-DIIS:  cpu time      1.0316: real time      1.0389
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4599

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1803260E-02  (-0.1969777E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0225736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5885
  0.5885

  free energy =  -0.180589910886E+04  energy without entropy=  -0.180589910886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.2125: real time      1.2213
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6256: real time      1.6372

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4660073E-03  (-0.4775176E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0220029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  0.7810  0.7810

  free energy =  -0.180589957487E+04  energy without entropy=  -0.180589957487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.8998: real time      0.9065
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2589: real time      1.2680

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.5643560E-05  (-0.5504251E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0220029 magnetization 

  free energy =  -0.180589958051E+04  energy without entropy=  -0.180589958051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1306: real time      0.1313
    FORHAR:  cpu time      0.0548: real time      0.0550
    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  =     -1805.89958051 eV

  energy  without entropy=    -1805.89958051  energy(sigma->0) =    -1805.89958051
 
 d Force =-0.1930689E+00[-0.268E+00,-0.118E+00]  d Energy =-0.1928030E+00-0.266E-03
 d Force =-0.9725208E+00[-0.129E+01,-0.654E+00]  d Ewald  =-0.9726254E+00 0.105E-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     4.065411    1.284229
  FORCE total and by dimension   22.243496    3.258008
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.899581  see above
  kinetic energy EKIN   =        15.606409
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.293172 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1873: real time      0.2562
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.52 KBytes
  max/ min on nodes  :       7029.96       4298.51

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      9.2219: real time      9.3779


--------------------------------------- Iteration    664(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7116: real time      2.7311
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8357: real time      2.8561

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1851449E+00  (-0.2315516E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0261602 magnetization 

  free energy =  -0.180571442996E+04  energy without entropy=  -0.180571442996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.1451: real time      1.1526
    ORTHCH:  cpu time      0.0712: real time      0.0716
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0628: real time      0.0631
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.5876: real time      1.5978

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1719279E-02  (-0.1829491E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0255748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.180571614924E+04  energy without entropy=  -0.180571614924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0639
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2884: real time      0.2924
  RMM-DIIS:  cpu time      1.3470: real time      1.3562
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8224: real time      1.8368

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4559023E-03  (-0.4591026E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0252623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7022
  0.7022  0.7022

  free energy =  -0.180571660514E+04  energy without entropy=  -0.180571660514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.8631: real time      0.8694
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2242: real time      1.2328

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2053251E-04  (-0.4827712E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0252623 magnetization 

  free energy =  -0.180571662567E+04  energy without entropy=  -0.180571662567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5834: real time      0.5867
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1805.71662567 eV

  energy  without entropy=    -1805.71662567  energy(sigma->0) =    -1805.71662567
 
 d Force =-0.1832000E+00[-0.255E+00,-0.111E+00]  d Energy =-0.1829548E+00-0.245E-03
 d Force =-0.8750123E+00[-0.118E+01,-0.569E+00]  d Ewald  =-0.8751013E+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     4.002983    1.296003
  FORCE total and by dimension   22.447438    3.189370
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.716626  see above
  kinetic energy EKIN   =        15.423845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.292780 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.2108: real time      0.2257
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135948.47 KBytes
  max/ min on nodes  :       7031.59       4297.86

    ORTHCH:  cpu time      0.7210: real time      0.7244
     LOOP+:  cpu time      9.3302: real time      9.4103


--------------------------------------- Iteration    665(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0742: real time      0.0748
    SETDIJ:  cpu time      0.0351: real time      0.0352
     EDDAV:  cpu time      3.4060: real time      3.4289
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.5674: real time      3.5912

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1646171E+00  (-0.2458934E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0294006 magnetization 

  free energy =  -0.180555198808E+04  energy without entropy=  -0.180555198808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0949
    SETDIJ:  cpu time      0.0112: real time      0.0115
    EDDIAG:  cpu time      0.2909: real time      0.2926
  RMM-DIIS:  cpu time      1.1329: real time      1.1429
    ORTHCH:  cpu time      0.0606: real time      0.0610
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0707: real time      0.0711
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6624: real time      1.6757

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1761722E-02  (-0.1852209E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0285080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7234
  0.7234

  free energy =  -0.180555374980E+04  energy without entropy=  -0.180555374980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0644
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2564: real time      0.2582
  RMM-DIIS:  cpu time      1.2859: real time      1.2955
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7343: real time      1.7485

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4560731E-03  (-0.4619173E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0278896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  0.6726  0.6726

  free energy =  -0.180555420587E+04  energy without entropy=  -0.180555420587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2424: real time      0.2440
  RMM-DIIS:  cpu time      0.8672: real time      0.8735
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2406: real time      1.2494

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2747104E-04  (-0.4693703E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0278896 magnetization 

  free energy =  -0.180555423335E+04  energy without entropy=  -0.180555423335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5902: real time      0.5936
    FORCOR:  cpu time      0.1029: real time      0.1034
    FORHAR:  cpu time      0.0498: real time      0.0499
    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  =     -1805.55423335 eV

  energy  without entropy=    -1805.55423335  energy(sigma->0) =    -1805.55423335
 
 d Force =-0.1626130E+00[-0.232E+00,-0.936E-01]  d Energy =-0.1623923E+00-0.221E-03
 d Force =-0.7209423E+00[-0.102E+01,-0.425E+00]  d Ewald  =-0.7210048E+00 0.624E-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     3.921622    1.305460
  FORCE total and by dimension   22.611225    3.088329
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.554233  see above
  kinetic energy EKIN   =        15.261782
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.292451 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1941: real time      0.2039
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135948.93 KBytes
  max/ min on nodes  :       7031.35       4297.23

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      9.5634: real time      9.6439


--------------------------------------- Iteration    666(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9937: real time      3.0149
       DOS:  cpu time      0.0132: real time      0.0132
    CHARGE:  cpu time      0.0610: real time      0.0612
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1408: real time      3.1628

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1346351E+00  (-0.2352242E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0311017 magnetization 

  free energy =  -0.180541957073E+04  energy without entropy=  -0.180541957073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0888
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      1.0174: real time      1.0258
    ORTHCH:  cpu time      0.0595: real time      0.0601
       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      1.4612: real time      1.4726

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1698618E-02  (-0.1770939E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0308652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6782
  0.6782

  free energy =  -0.180542126934E+04  energy without entropy=  -0.180542126934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.2082: real time      1.2168
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6202: real time      1.6313

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4526772E-03  (-0.4616280E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0307033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6154
  0.6154  0.6154

  free energy =  -0.180542172202E+04  energy without entropy=  -0.180542172202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: 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      0.8507: real time      0.8568
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2107: real time      1.2190

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2585530E-04  (-0.4407411E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0307033 magnetization 

  free energy =  -0.180542174788E+04  energy without entropy=  -0.180542174788E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1805.42174788 eV

  energy  without entropy=    -1805.42174788  energy(sigma->0) =    -1805.42174788
 
 d Force =-0.1327328E+00[-0.200E+00,-0.659E-01]  d Energy =-0.1324855E+00-0.247E-03
 d Force =-0.5212826E+00[-0.810E+00,-0.232E+00]  d Ewald  =-0.5213007E+00 0.181E-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     3.824524    1.311722
  FORCE total and by dimension   22.719691    2.987169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.421748  see above
  kinetic energy EKIN   =        15.129457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.292291 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1924: real time      0.2005
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135948.74 KBytes
  max/ min on nodes  :       7033.69       4297.31

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.7786: real time      8.8503


--------------------------------------- Iteration    667(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7717: real time      2.7913
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8947: real time      2.9151

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9768475E-01  (-0.2758795E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0335999 magnetization 

  free energy =  -0.180532403727E+04  energy without entropy=  -0.180532403727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   2)  ---------------------------------------


    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      1.0222: real time      1.5803
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.9933

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1663871E-02  (-0.1756850E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0328536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5840
  0.5840

  free energy =  -0.180532570115E+04  energy without entropy=  -0.180532570115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.1943: real time      1.2028
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6012: real time      1.6121

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.3979859E-03  (-0.4108045E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0324520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6414
  0.6414  0.6414

  free energy =  -0.180532609913E+04  energy without entropy=  -0.180532609913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.3400: real time      0.3420
  RMM-DIIS:  cpu time      1.0013: real time      1.0232
    ORTHCH:  cpu time      0.0699: real time      0.0743
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4828: real time      1.5115

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.1401814E-04  (-0.4519896E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0324520 magnetization 

  free energy =  -0.180532611315E+04  energy without entropy=  -0.180532611315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0748
    FORLOC:  cpu time      0.0423: real time      0.0424
    FORNL :  cpu time      0.5860: real time      0.5898
    FORCOR:  cpu time      0.1007: real time      0.1013
    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  =     -1805.32611315 eV

  energy  without entropy=    -1805.32611315  energy(sigma->0) =    -1805.32611315
 
 d Force =-0.9579347E-01[-0.161E+00,-0.305E-01]  d Energy =-0.9563473E-01-0.159E-03
 d Force =-0.2909184E+00[-0.576E+00,-0.534E-02]  d Ewald  =-0.2908911E+00-0.273E-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     3.937753    1.314096
  FORCE total and by dimension   22.760815    3.044727
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.326113  see above
  kinetic energy EKIN   =        15.033887
  kin. lattice  EKIN_LAT=         0.000000  (temperature  388.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.292226 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1865: real time      0.2265
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135934.54 KBytes
  max/ min on nodes  :       7036.38       4295.50

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.8029: real time      9.4766


--------------------------------------- Iteration    668(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0586
    SETDIJ:  cpu time      0.0111: real time      0.0113
     EDDAV:  cpu time      2.8069: real time      2.8262
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9290: real time      2.9495

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5631647E-01  (-0.2090626E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0339396 magnetization 

  free energy =  -0.180526978266E+04  energy without entropy=  -0.180526978266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2326: real time      0.2343
  RMM-DIIS:  cpu time      1.0291: real time      1.0364
    ORTHCH:  cpu time      0.0557: real time      0.0563
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4434: real time      1.4537

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1470512E-02  (-0.1614682E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0342102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838

  free energy =  -0.180527125317E+04  energy without entropy=  -0.180527125317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.2401: real time      1.2486
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6519: real time      1.6630

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3771409E-03  (-0.3927682E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0344401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  0.7636  0.7636

  free energy =  -0.180527163031E+04  energy without entropy=  -0.180527163031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2529: real time      0.2544
  RMM-DIIS:  cpu time      0.8516: real time      0.8581
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2322: real time      1.2410

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) : 0.2959670E-05  (-0.4596476E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0344401 magnetization 

  free energy =  -0.180527162735E+04  energy without entropy=  -0.180527162735E+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      0.5826: real time      0.5858
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1805.27162735 eV

  energy  without entropy=    -1805.27162735  energy(sigma->0) =    -1805.27162735
 
 d Force =-0.5466266E-01[-0.119E+00, 0.976E-02]  d Energy =-0.5448580E-01-0.177E-03
 d Force =-0.4756074E-01[-0.334E+00, 0.239E+00]  d Ewald  =-0.4748694E-01-0.738E-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     4.102347    1.312156
  FORCE total and by dimension   22.727209    3.072305
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.271627  see above
  kinetic energy EKIN   =        14.979239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.292388 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1945: real time      0.2012
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135924.10 KBytes
  max/ min on nodes  :       7034.52       4294.60

    ORTHCH:  cpu time      0.2270: real time      0.2282
     LOOP+:  cpu time      8.6058: real time      8.6733


--------------------------------------- Iteration    669(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.7210: real time      2.7412
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8444: real time      2.8654

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1438214E-01  (-0.1946947E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0355982 magnetization 

  free energy =  -0.180525724817E+04  energy without entropy=  -0.180525724817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2319: real time      0.2336
  RMM-DIIS:  cpu time      1.0195: real time      1.0267
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4427

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1470426E-02  (-0.1659341E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0353887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6304
  0.6304

  free energy =  -0.180525871860E+04  energy without entropy=  -0.180525871860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3007: real time      0.3025
  RMM-DIIS:  cpu time      1.2185: real time      1.2273
    ORTHCH:  cpu time      0.0800: real time      0.0804
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7235: real time      1.7353

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4009040E-03  (-0.4159792E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0352177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  0.8033  0.8033

  free energy =  -0.180525911951E+04  energy without entropy=  -0.180525911951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0765
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2314: real time      0.2331
  RMM-DIIS:  cpu time      0.8810: real time      0.8878
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2563: real time      1.2656

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) : 0.6033930E-05  (-0.4894929E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0352177 magnetization 

  free energy =  -0.180525911347E+04  energy without entropy=  -0.180525911347E+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      0.5859: real time      0.5891
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1805.25911347 eV

  energy  without entropy=    -1805.25911347  energy(sigma->0) =    -1805.25911347
 
 d Force =-0.1274200E-01[-0.773E-01, 0.518E-01]  d Energy =-0.1251388E-01-0.228E-03
 d Force = 0.1899813E+00[-0.103E+00, 0.483E+00]  d Ewald  = 0.1900935E+00-0.112E-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     4.264323    1.305878
  FORCE total and by dimension   22.618477    3.304297
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.259113  see above
  kinetic energy EKIN   =        14.966304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.292809 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1893: real time      0.2390
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135929.87 KBytes
  max/ min on nodes  :       7034.37       4295.26

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5990: real time      8.7126


--------------------------------------- Iteration    670(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7286: real time      2.7486
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8532: real time      2.8739

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2444217E-01  (-0.2088541E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0344597 magnetization 

  free energy =  -0.180528356168E+04  energy without entropy=  -0.180528356168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2332: real time      0.2346
  RMM-DIIS:  cpu time      1.0138: real time      1.0207
    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      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4273: real time      1.4367

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1634728E-02  (-0.1784603E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0356178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690

  free energy =  -0.180528519641E+04  energy without entropy=  -0.180528519641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2688: real time      0.2707
  RMM-DIIS:  cpu time      1.2649: real time      1.2773
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      1.7139: real time      1.7297

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4884346E-03  (-0.4943977E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0362765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7474
  0.7474  0.7474

  free energy =  -0.180528568484E+04  energy without entropy=  -0.180528568484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2332: real time      0.2346
  RMM-DIIS:  cpu time      0.8753: real time      0.8815
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2357: real time      1.2441

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.1511898E-04  (-0.4961199E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0362765 magnetization 

  free energy =  -0.180528569996E+04  energy without entropy=  -0.180528569996E+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      0.5811: real time      0.5846
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1805.28569996 eV

  energy  without entropy=    -1805.28569996  energy(sigma->0) =    -1805.28569996
 
 d Force = 0.2640454E-01[-0.392E-01, 0.921E-01]  d Energy = 0.2658649E-01-0.182E-03
 d Force = 0.4033351E+00[ 0.101E+00, 0.706E+00]  d Ewald  = 0.4034753E+00-0.140E-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     4.414305    1.295843
  FORCE total and by dimension   22.444665    3.523061
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.285700  see above
  kinetic energy EKIN   =        14.992330
  kin. lattice  EKIN_LAT=         0.000000  (temperature  387.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.293370 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   396.342
 mean temperature <T/S>/<1/S>  :   396.342

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1945: real time      0.2383
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135920.38 KBytes
  max/ min on nodes  :       7037.92       4294.15

    ORTHCH:  cpu time      0.2253: real time      0.2268
     LOOP+:  cpu time      8.5759: real time      8.6847


--------------------------------------- Iteration    671(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      3.1355: real time      3.1603
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.2681: real time      3.2938

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5769331E-01  (-0.3041552E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0359981 magnetization 

  free energy =  -0.180534337815E+04  energy without entropy=  -0.180534337815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0641
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2640: real time      0.2657
  RMM-DIIS:  cpu time      1.0961: real time      1.1043
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5540: real time      1.5652

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1739399E-02  (-0.1866239E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0362128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7219
  0.7219

  free energy =  -0.180534511755E+04  energy without entropy=  -0.180534511755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2478: real time      0.2494
  RMM-DIIS:  cpu time      1.2435: real time      1.2520
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6777: real time      1.6890

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4822474E-03  (-0.4828710E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0361850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  0.6794  0.6794

  free energy =  -0.180534559980E+04  energy without entropy=  -0.180534559980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2413: real time      0.2428
  RMM-DIIS:  cpu time      0.8629: real time      0.8688
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2334: real time      1.2416

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2483607E-04  (-0.4848131E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0361850 magnetization 

  free energy =  -0.180534562464E+04  energy without entropy=  -0.180534562464E+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      0.5896: real time      0.5931
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1805.34562464 eV

  energy  without entropy=    -1805.34562464  energy(sigma->0) =    -1805.34562464
 
 d Force = 0.5969816E-01[-0.771E-02, 0.127E+00]  d Energy = 0.5992468E-01-0.227E-03
 d Force = 0.5764011E+00[ 0.260E+00, 0.893E+00]  d Ewald  = 0.5765430E+00-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: 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     4.554552    1.283056
  FORCE total and by dimension   22.223187    3.713886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.345625  see above
  kinetic energy EKIN   =        15.051506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  389.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.294119 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.1884: real time      0.2186
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135914.02 KBytes
  max/ min on nodes  :       7038.85       4292.27

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      9.0826: real time      9.1866


--------------------------------------- Iteration    672(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.8328: real time      2.8523
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9592: real time      2.9797

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.8301170E-01  (-0.2689472E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0345041 magnetization 

  free energy =  -0.180542861150E+04  energy without entropy=  -0.180542861150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0877
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      1.0243: real time      1.0311
    ORTHCH:  cpu time      0.0571: real time      0.0575
       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      1.4673: real time      1.4778

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1668559E-02  (-0.1760202E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0357809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6997
  0.6997

  free energy =  -0.180543028006E+04  energy without entropy=  -0.180543028006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2354: real time      0.2371
  RMM-DIIS:  cpu time      1.2140: real time      1.2224
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6323: real time      1.6435

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4535369E-03  (-0.4538435E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0364756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431  0.6431

  free energy =  -0.180543073360E+04  energy without entropy=  -0.180543073360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2345: real time      0.2360
  RMM-DIIS:  cpu time      0.9036: real time      0.9097
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2659: real time      1.2743

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2884668E-04  (-0.4549643E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0364756 magnetization 

  free energy =  -0.180543076245E+04  energy without entropy=  -0.180543076245E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6066: real time      0.6100
    FORCOR:  cpu time      0.0998: real time      0.1004
    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  =     -1805.43076245 eV

  energy  without entropy=    -1805.43076245  energy(sigma->0) =    -1805.43076245
 
 d Force = 0.8491968E-01[ 0.154E-01, 0.154E+00]  d Energy = 0.8513781E-01-0.218E-03
 d Force = 0.6965786E+00[ 0.364E+00, 0.103E+01]  d Ewald  = 0.6966993E+00-0.121E-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     4.674185    1.268421
  FORCE total and by dimension   21.969694    3.868704
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.430762  see above
  kinetic energy EKIN   =        15.135813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.294949 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.1954: real time      0.2022
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135915.05 KBytes
  max/ min on nodes  :       7041.77       4293.77

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.6943: real time      8.7622


--------------------------------------- Iteration    673(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8384: real time      2.8585
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9620: real time      2.9830

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9886957E-01  (-0.1829974E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0348147 magnetization 

  free energy =  -0.180552960317E+04  energy without entropy=  -0.180552960317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0880
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.0201: real time      1.0268
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4585: real time      1.4679

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1637385E-02  (-0.1748688E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0354668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6264
  0.6264

  free energy =  -0.180553124055E+04  energy without entropy=  -0.180553124055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.2099: real time      1.2184
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6204: real time      1.6315

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4646431E-03  (-0.4745736E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0357270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6452
  0.6452  0.6452

  free energy =  -0.180553170520E+04  energy without entropy=  -0.180553170520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0636
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      0.8529: real time      0.8593
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2127: real time      1.2254

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.1619087E-04  (-0.4475758E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0357270 magnetization 

  free energy =  -0.180553172139E+04  energy without entropy=  -0.180553172139E+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      0.6126: real time      0.6163
    FORCOR:  cpu time      0.1029: 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  =     -1805.53172139 eV

  energy  without entropy=    -1805.53172139  energy(sigma->0) =    -1805.53172139
 
 d Force = 0.1006704E+00[ 0.287E-01, 0.173E+00]  d Energy = 0.1009589E+00-0.289E-03
 d Force = 0.7558720E+00[ 0.406E+00, 0.111E+01]  d Ewald  = 0.7559644E+00-0.924E-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     4.770741    1.253297
  FORCE total and by dimension   21.707736    3.987993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.531721  see above
  kinetic energy EKIN   =        15.235841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.295880 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.983
    WAVPRE:  cpu time      0.1924: real time      0.2036
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135909.38 KBytes
  max/ min on nodes  :       7043.68       4292.88

    ORTHCH:  cpu time      0.2235: real time      0.2250
     LOOP+:  cpu time      8.6276: real time      8.7037


--------------------------------------- Iteration    674(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.0297: real time      3.0530
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0565: real time      0.0568
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1598: real time      3.1840

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1046912E+00  (-0.2361091E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0330487 magnetization 

  free energy =  -0.180563639635E+04  energy without entropy=  -0.180563639635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2431: real time      0.2447
  RMM-DIIS:  cpu time      1.0593: real time      1.0665
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0533
    MIXING:  cpu time      0.0009: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time      1.4883: real time      1.5256

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1557298E-02  (-0.1696388E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0347022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  0.6325

  free energy =  -0.180563795365E+04  energy without entropy=  -0.180563795365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3032: real time      0.3050
  RMM-DIIS:  cpu time      1.2448: real time      1.2535
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7290: real time      1.7407

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4064595E-03  (-0.4153421E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0355374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7553
  0.7553  0.7553

  free energy =  -0.180563836011E+04  energy without entropy=  -0.180563836011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0858
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      0.8581: real time      0.8648
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2446: real time      1.2537

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.9336269E-05  (-0.4635128E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0355374 magnetization 

  free energy =  -0.180563836945E+04  energy without entropy=  -0.180563836945E+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      0.5849: real time      0.5885
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0517: real time      0.0519
    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  =     -1805.63836945 eV

  energy  without entropy=    -1805.63836945  energy(sigma->0) =    -1805.63836945
 
 d Force = 0.1064390E+00[ 0.320E-01, 0.181E+00]  d Energy = 0.1066481E+00-0.209E-03
 d Force = 0.7510008E+00[ 0.384E+00, 0.112E+01]  d Ewald  = 0.7510438E+00-0.430E-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     4.846626    1.238744
  FORCE total and by dimension   21.455680    4.075775
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.638369  see above
  kinetic energy EKIN   =        15.341659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.296710 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.1960: real time      0.2030
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135923.78 KBytes
  max/ min on nodes  :       7046.29       4293.38

    ORTHCH:  cpu time      0.2724: real time      0.2739
     LOOP+:  cpu time      9.0199: real time      9.1198


--------------------------------------- Iteration    675(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7171: real time      2.7360
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8426: real time      2.8624

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1010073E+00  (-0.2105009E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0333185 magnetization 

  free energy =  -0.180573936739E+04  energy without entropy=  -0.180573936739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      1.0813: real time      1.0885
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4971: real time      1.5068

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1570709E-02  (-0.1719520E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0342360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243

  free energy =  -0.180574093810E+04  energy without entropy=  -0.180574093810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.2083: real time      1.2174
    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      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6189: real time      1.6305

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4108771E-03  (-0.4211609E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0346198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7302
  0.7302  0.7302

  free energy =  -0.180574134897E+04  energy without entropy=  -0.180574134897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8653: real time      0.8710
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2249: real time      1.2330

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.6329683E-05  (-0.4682141E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0346198 magnetization 

  free energy =  -0.180574135530E+04  energy without entropy=  -0.180574135530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5833: real time      0.5905
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1805.74135530 eV

  energy  without entropy=    -1805.74135530  energy(sigma->0) =    -1805.74135530
 
 d Force = 0.1027584E+00[ 0.263E-01, 0.179E+00]  d Energy = 0.1029859E+00-0.227E-03
 d Force = 0.6835581E+00[ 0.301E+00, 0.107E+01]  d Ewald  = 0.6835456E+00 0.125E-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     4.903241    1.225898
  FORCE total and by dimension   21.233183    4.136179
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.741355  see above
  kinetic energy EKIN   =        15.443865
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.297491 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1875: real time      0.2551
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135928.55 KBytes
  max/ min on nodes  :       7044.54       4292.55

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.5234: real time      8.6538


--------------------------------------- Iteration    676(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8471: real time      2.8662
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0679: real time      0.0682
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9880: real time      3.0080

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8869507E-01  (-0.2069901E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0317280 magnetization 

  free energy =  -0.180583004405E+04  energy without entropy=  -0.180583004405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2665: real time      0.2680
  RMM-DIIS:  cpu time      1.0800: real time      1.0916
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5251: real time      1.5393

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1825446E-02  (-0.1973534E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0335972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6235
  0.6235

  free energy =  -0.180583186949E+04  energy without entropy=  -0.180583186949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2337: real time      0.2354
  RMM-DIIS:  cpu time      1.2132: real time      1.2219
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6265: real time      1.6380

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5173828E-03  (-0.5250628E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0345411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7310
  0.7310  0.7310

  free energy =  -0.180583238688E+04  energy without entropy=  -0.180583238688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.8913: real time      0.8978
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2495: real time      1.2582

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.1728501E-04  (-0.5260169E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0345411 magnetization 

  free energy =  -0.180583240416E+04  energy without entropy=  -0.180583240416E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5829: real time      0.5866
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1805.83240416 eV

  energy  without entropy=    -1805.83240416  energy(sigma->0) =    -1805.83240416
 
 d Force = 0.9087134E-01[ 0.127E-01, 0.169E+00]  d Energy = 0.9104886E-01-0.178E-03
 d Force = 0.5590978E+00[ 0.162E+00, 0.956E+00]  d Ewald  = 0.5590227E+00 0.751E-04


--------------------------------------------------------------------------------------------------------


    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     4.940520    1.215790
  FORCE total and by dimension   21.058100    4.168833
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.832404  see above
  kinetic energy EKIN   =        15.534292
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.298112 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1940: real time      0.2016
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135932.00 KBytes
  max/ min on nodes  :       7046.80       4294.38

    ORTHCH:  cpu time      0.2248: real time      0.2265
     LOOP+:  cpu time      8.7328: real time      8.8061


--------------------------------------- Iteration    677(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time      3.0147: real time      3.0412
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1444: real time      3.1718

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7027053E-01  (-0.2840255E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0326496 magnetization 

  free energy =  -0.180590265741E+04  energy without entropy=  -0.180590265741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2439: real time      0.2455
  RMM-DIIS:  cpu time      1.0660: real time      1.0734
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4980: real time      1.5083

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1939039E-02  (-0.2110402E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0334617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667

  free energy =  -0.180590459644E+04  energy without entropy=  -0.180590459644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2374: real time      0.2390
  RMM-DIIS:  cpu time      1.2417: real time      1.2505
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6636: real time      1.6753

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5295630E-03  (-0.5314952E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0337786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7344
  0.7344  0.7344

  free energy =  -0.180590512601E+04  energy without entropy=  -0.180590512601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2368: real time      0.2385
  RMM-DIIS:  cpu time      0.9358: real time      0.9426
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3008: real time      1.3102

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.2049562E-04  (-0.5718534E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0337786 magnetization 

  free energy =  -0.180590514650E+04  energy without entropy=  -0.180590514650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.5889: real time      0.5964
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1805.90514650 eV

  energy  without entropy=    -1805.90514650  energy(sigma->0) =    -1805.90514650
 
 d Force = 0.7250255E-01[-0.688E-02, 0.152E+00]  d Energy = 0.7274234E-01-0.240E-03
 d Force = 0.3866338E+00[-0.212E-01, 0.794E+00]  d Ewald  = 0.3865163E+00 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     4.961936    1.208824
  FORCE total and by dimension   20.937446    4.176301
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.905147  see above
  kinetic energy EKIN   =        15.606478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.298668 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1888: real time      0.2222
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135947.66 KBytes
  max/ min on nodes  :       7048.20       4294.00

    ORTHCH:  cpu time      0.2288: real time      0.2303
     LOOP+:  cpu time      8.9596: real time      9.0745


--------------------------------------- Iteration    678(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0829
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.7930: real time      2.8138
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9411: real time      2.9627

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4758393E-01  (-0.2507604E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0315991 magnetization 

  free energy =  -0.180595270994E+04  energy without entropy=  -0.180595270994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2833: real time      0.2850
  RMM-DIIS:  cpu time      1.0536: real time      1.0616
    ORTHCH:  cpu time      0.0559: real time      0.0562
       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      1.5172: real time      1.5281

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1854705E-02  (-0.2002122E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0330100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6652
  0.6652

  free energy =  -0.180595456465E+04  energy without entropy=  -0.180595456465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2328: real time      0.2346
  RMM-DIIS:  cpu time      1.2042: real time      1.2127
    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      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6201: real time      1.6315

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5080840E-03  (-0.5095618E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0337690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  0.7098  0.7098

  free energy =  -0.180595507273E+04  energy without entropy=  -0.180595507273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      0.8743: real time      0.8809
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2336: real time      1.2425

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2516316E-04  (-0.5382783E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0337690 magnetization 

  free energy =  -0.180595509789E+04  energy without entropy=  -0.180595509789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0437: real time      0.0438
    FORNL :  cpu time      0.6110: real time      0.6146
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1805.95509789 eV

  energy  without entropy=    -1805.95509789  energy(sigma->0) =    -1805.95509789
 
 d Force = 0.4970552E-01[-0.304E-01, 0.130E+00]  d Energy = 0.4995139E-01-0.246E-03
 d Force = 0.1773524E+00[-0.238E+00, 0.593E+00]  d Ewald  = 0.1771979E+00 0.155E-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     4.967913    1.205434
  FORCE total and by dimension   20.878735    4.163071
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.955098  see above
  kinetic energy EKIN   =        15.656005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.299093 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1952: real time      0.2033
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135945.84 KBytes
  max/ min on nodes  :       7048.47       4296.34

    ORTHCH:  cpu time      0.2244: real time      0.2260
     LOOP+:  cpu time      8.6974: real time      8.7690


--------------------------------------- Iteration    679(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8257: real time      2.8466
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0576: real time      0.0579
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9559: real time      2.9776

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2281085E-01  (-0.2073216E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0327262 magnetization 

  free energy =  -0.180597788358E+04  energy without entropy=  -0.180597788358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0824: real time      0.0841
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2583: real time      0.2600
  RMM-DIIS:  cpu time      1.0710: real time      1.0784
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5394: real time      1.5509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1703306E-02  (-0.1846757E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0332845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669

  free energy =  -0.180597958688E+04  energy without entropy=  -0.180597958688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2445: real time      0.2461
  RMM-DIIS:  cpu time      1.2710: real time      1.2800
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6993: real time      1.7110

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4575459E-03  (-0.4609302E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0335549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6952
  0.6952  0.6952

  free energy =  -0.180598004443E+04  energy without entropy=  -0.180598004443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2412: real time      0.2428
  RMM-DIIS:  cpu time      0.9207: real time      0.9271
    ORTHCH:  cpu time      0.0605: real time      0.0608
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2944: real time      1.3033

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2125427E-04  (-0.4997814E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0335549 magnetization 

  free energy =  -0.180598006568E+04  energy without entropy=  -0.180598006568E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6009: real time      0.6042
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0501: 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  =     -1805.98006568 eV

  energy  without entropy=    -1805.98006568  energy(sigma->0) =    -1805.98006568
 
 d Force = 0.2472481E-01[-0.554E-01, 0.105E+00]  d Energy = 0.2496779E-01-0.243E-03
 d Force =-0.5615482E-01[-0.476E+00, 0.364E+00]  d Ewald  =-0.5633677E-01 0.182E-03


--------------------------------------------------------------------------------------------------------


    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     4.959227    1.205479
  FORCE total and by dimension   20.879516    4.128220
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.980066  see above
  kinetic energy EKIN   =        15.680682
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.299383 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1879: real time      0.2216
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135930.28 KBytes
  max/ min on nodes  :       7046.09       4297.29

    ORTHCH:  cpu time      0.2251: real time      0.2263
     LOOP+:  cpu time      8.8488: real time      8.9673


--------------------------------------- Iteration    680(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8180: real time      2.8371
       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      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9427: real time      2.9626

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2125639E-02  (-0.2047281E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0326397 magnetization 

  free energy =  -0.180597791879E+04  energy without entropy=  -0.180597791879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0962: real time      0.0967
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2341: real time      0.2355
  RMM-DIIS:  cpu time      1.0290: real time      1.0360
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4801: real time      1.4897

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1665849E-02  (-0.1804971E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0334888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6650
  0.6650

  free energy =  -0.180597958464E+04  energy without entropy=  -0.180597958464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0648
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2350: real time      0.2369
  RMM-DIIS:  cpu time      1.2159: real time      1.2450
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6325: real time      1.6690

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4780906E-03  (-0.4829384E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0339482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7123
  0.7123  0.7123

  free energy =  -0.180598006273E+04  energy without entropy=  -0.180598006273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0886
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2658: real time      0.2674
  RMM-DIIS:  cpu time      0.8585: real time      0.8646
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2679: real time      1.2900

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.1936608E-04  (-0.4833440E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0339482 magnetization 

  free energy =  -0.180598008210E+04  energy without entropy=  -0.180598008210E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5828: real time      0.5861
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1805.98008210 eV

  energy  without entropy=    -1805.98008210  energy(sigma->0) =    -1805.98008210
 
 d Force =-0.3339874E-03[-0.801E-01, 0.794E-01]  d Energy = 0.1641277E-04-0.350E-03
 d Force =-0.3011759E+00[-0.722E+00, 0.120E+00]  d Ewald  =-0.3013570E+00 0.181E-03


--------------------------------------------------------------------------------------------------------


    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     4.939844    1.208630
  FORCE total and by dimension   20.934081    4.077212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.980082  see above
  kinetic energy EKIN   =        15.680425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.299657 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   399.407
 mean temperature <T/S>/<1/S>  :   399.407

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1981: real time      0.2096
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135929.13 KBytes
  max/ min on nodes  :       7045.68       4297.71

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.6753: real time      8.7858


--------------------------------------- Iteration    681(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7864: real time      2.8060
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9110: real time      2.9315

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2570995E-01  (-0.3179918E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0339813 magnetization 

  free energy =  -0.180595435279E+04  energy without entropy=  -0.180595435279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2340: real time      0.2354
  RMM-DIIS:  cpu time      1.0623: real time      1.0695
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4772: real time      1.4868

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1896111E-02  (-0.2032150E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0341155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551

  free energy =  -0.180595624890E+04  energy without entropy=  -0.180595624890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0801
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2335: real time      0.2352
  RMM-DIIS:  cpu time      1.2008: real time      1.2092
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6345: real time      1.6455

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4804273E-03  (-0.4814855E-03)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0342276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110  0.7110

  free energy =  -0.180595672932E+04  energy without entropy=  -0.180595672932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2324: real time      0.2341
  RMM-DIIS:  cpu time      0.8907: real time      0.8975
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2519: real time      1.2612

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2384697E-04  (-0.5407047E-04)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0342276 magnetization 

  free energy =  -0.180595675317E+04  energy without entropy=  -0.180595675317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0558: real time      0.0561
    FORLOC:  cpu time      0.0410: real time      0.0411
    FORNL :  cpu time      0.6459: real time      0.6541
    FORCOR:  cpu time      0.1090: real time      0.1094
    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  =     -1805.95675317 eV

  energy  without entropy=    -1805.95675317  energy(sigma->0) =    -1805.95675317
 
 d Force =-0.2368080E-01[-0.103E+00, 0.554E-01]  d Energy =-0.2332893E-01-0.352E-03
 d Force =-0.5454016E+00[-0.964E+00,-0.126E+00]  d Ewald  =-0.5455749E+00 0.173E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: 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     4.912669    1.214469
  FORCE total and by dimension   21.035227    4.014307
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.956753  see above
  kinetic energy EKIN   =        15.656927
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.299826 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1933: real time      0.2304
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135941.27 KBytes
  max/ min on nodes  :       7046.46       4298.78

    ORTHCH:  cpu time      0.2383: real time      0.2396
     LOOP+:  cpu time      8.7222: real time      8.8253


--------------------------------------- Iteration    682(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.8192: real time      2.8381
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9476: real time      2.9674

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.4602378E-01  (-0.2798463E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0339043 magnetization 

  free energy =  -0.180591070554E+04  energy without entropy=  -0.180591070554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2331: real time      0.2352
  RMM-DIIS:  cpu time      1.0248: real time      1.0316
    ORTHCH:  cpu time      0.0593: real time      0.0598
       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      1.4415: real time      1.4516

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1947670E-02  (-0.2067685E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0344255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6098
  0.6098

  free energy =  -0.180591265321E+04  energy without entropy=  -0.180591265321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.2044: real time      1.2125
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6287

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5112287E-03  (-0.5121821E-03)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0347843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6808
  0.6808  0.6808

  free energy =  -0.180591316444E+04  energy without entropy=  -0.180591316444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      0.8920: real time      0.8982
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2537: real time      1.2621

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.2929581E-04  (-0.5717594E-04)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.0347843 magnetization 

  free energy =  -0.180591319374E+04  energy without entropy=  -0.180591319374E+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      0.5846: real time      0.5878
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1805.91319374 eV

  energy  without entropy=    -1805.91319374  energy(sigma->0) =    -1805.91319374
 
 d Force =-0.4391368E-01[-0.122E+00, 0.342E-01]  d Energy =-0.4355943E-01-0.354E-03
 d Force =-0.7775390E+00[-0.119E+01,-0.364E+00]  d Ewald  =-0.7776961E+00 0.157E-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     4.877015    1.222353
  FORCE total and by dimension   21.171781    3.939587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.913194  see above
  kinetic energy EKIN   =        15.613282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.299911 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1953: real time      0.2017
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135943.97 KBytes
  max/ min on nodes  :       7045.62       4300.57

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.6108: real time      8.6796


--------------------------------------- Iteration    683(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8700: real time      2.8897
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9933: real time      3.0138

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6212849E-01  (-0.3202964E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0354985 magnetization 

  free energy =  -0.180585103595E+04  energy without entropy=  -0.180585103595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0604
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      2.2766: real time      2.2878
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.6935: real time      2.7078

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2223043E-02  (-0.2383163E-02)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0353648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6045
  0.6045

  free energy =  -0.180585325899E+04  energy without entropy=  -0.180585325899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2691: real time      0.2778
  RMM-DIIS:  cpu time      1.3983: real time      1.4083
    ORTHCH:  cpu time      0.0604: real time      0.0607
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0643: real time      0.0646
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8682: real time      1.8881

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.6175845E-03  (-0.6188743E-03)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0352588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7493
  0.7493  0.7493

  free energy =  -0.180585387658E+04  energy without entropy=  -0.180585387658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0628
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2586: real time      0.2602
  RMM-DIIS:  cpu time      1.0036: real time      1.0101
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.3972: real time      1.4062

 eigenvalue-minimisations  :  1309
 total energy-change (2. order) :-0.2823997E-04  (-0.6677037E-04)
 number of electron    1199.9999952 magnetization 
 augmentation part      -32.0352588 magnetization 

  free energy =  -0.180585390482E+04  energy without entropy=  -0.180585390482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0598: real time      0.0601
    FORLOC:  cpu time      0.0432: real time      0.0433
    FORNL :  cpu time      0.6655: real time      0.6752
    FORCOR:  cpu time      0.1077: real time      0.1081
    FORHAR:  cpu time      0.0541: real time      0.0543
    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  =     -1805.85390482 eV

  energy  without entropy=    -1805.85390482  energy(sigma->0) =    -1805.85390482
 
 d Force =-0.5967725E-01[-0.136E+00, 0.170E-01]  d Energy =-0.5928892E-01-0.388E-03
 d Force =-0.9877638E+00[-0.139E+01,-0.581E+00]  d Ewald  =-0.9879010E+00 0.137E-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     4.833968    1.231666
  FORCE total and by dimension   21.333083    3.853756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.853905  see above
  kinetic energy EKIN   =        15.553938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.299966 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1979: real time      0.2059
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135945.65 KBytes
  max/ min on nodes  :       7047.04       4300.77

    ORTHCH:  cpu time      0.2381: real time      0.2394
     LOOP+:  cpu time     10.4276: real time     10.5167


--------------------------------------- Iteration    684(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7806: real time      2.7998
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9062: real time      2.9263

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7235019E-01  (-0.3862796E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0356991 magnetization 

  free energy =  -0.180578152639E+04  energy without entropy=  -0.180578152639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      1.0691: real time      1.0761
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4853: real time      1.4948

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2235268E-02  (-0.2376649E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0358754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243

  free energy =  -0.180578376166E+04  energy without entropy=  -0.180578376166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      1.2498: real time      1.2578
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6632: real time      1.6737

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5822081E-03  (-0.5784276E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0359961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7461
  0.7461  0.7461

  free energy =  -0.180578434387E+04  energy without entropy=  -0.180578434387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2340: real time      0.2355
  RMM-DIIS:  cpu time      0.8985: real time      0.9044
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2609: real time      1.2692

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.3294964E-04  (-0.6326913E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.0359961 magnetization 

  free energy =  -0.180578437681E+04  energy without entropy=  -0.180578437681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5852: real time      0.5891
    FORCOR:  cpu time      0.0999: real time      0.1002
    FORHAR:  cpu time      0.0498: real time      0.0529
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.78437681 eV

  energy  without entropy=    -1805.78437681  energy(sigma->0) =    -1805.78437681
 
 d Force =-0.6990847E-01[-0.145E+00, 0.535E-02]  d Energy =-0.6952800E-01-0.380E-03
 d Force =-0.1168201E+01[-0.157E+01,-0.770E+00]  d Ewald  =-0.1168308E+01 0.107E-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     4.785654    1.241649
  FORCE total and by dimension   21.505994    3.757997
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.784377  see above
  kinetic energy EKIN   =        15.484398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.299979 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1871: real time      0.2199
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135942.75 KBytes
  max/ min on nodes  :       7047.98       4305.44

    ORTHCH:  cpu time      0.2649: real time      0.2662
     LOOP+:  cpu time      8.6972: real time      8.7957


--------------------------------------- Iteration    685(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7647: real time      2.7835
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8899: real time      2.9095

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7673947E-01  (-0.2906580E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0367993 magnetization 

  free energy =  -0.180570760440E+04  energy without entropy=  -0.180570760440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2371: real time      0.2386
  RMM-DIIS:  cpu time      1.0539: real time      1.0607
    ORTHCH:  cpu time      0.0546: real time      0.0548
       DOS:  cpu time      0.0085: real time      0.0086
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4773: real time      1.4867

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2141305E-02  (-0.2237423E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0367039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5957
  0.5957

  free energy =  -0.180570974570E+04  energy without entropy=  -0.180570974570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2358: real time      0.2375
  RMM-DIIS:  cpu time      1.2208: real time      1.2294
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6368: real time      1.6483

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6090448E-03  (-0.6070554E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0366839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6594
  0.6594  0.6594

  free energy =  -0.180571035474E+04  energy without entropy=  -0.180571035474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2342: real time      0.2357
  RMM-DIIS:  cpu time      0.8822: real time      0.8880
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2442: real time      1.2523

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.3550099E-04  (-0.5837009E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0366839 magnetization 

  free energy =  -0.180571039025E+04  energy without entropy=  -0.180571039025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5879: real time      0.5910
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1805.71039025 eV

  energy  without entropy=    -1805.71039025  energy(sigma->0) =    -1805.71039025
 
 d Force =-0.7433440E-01[-0.148E+00,-0.474E-03]  d Energy =-0.7398657E-01-0.348E-03
 d Force =-0.1313066E+01[-0.170E+01,-0.926E+00]  d Ewald  =-0.1313147E+01 0.814E-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     4.729300    1.251426
  FORCE total and by dimension   21.675326    3.654873
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.710390  see above
  kinetic energy EKIN   =        15.410442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.299949 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1948: real time      0.2010
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135948.96 KBytes
  max/ min on nodes  :       7047.70       4305.48

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6000: real time      8.6736


--------------------------------------- Iteration    686(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7885: real time      2.8077
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0873: real time      0.0876
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9479: real time      2.9679

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7509942E-01  (-0.3726117E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0373811 magnetization 

  free energy =  -0.180563525533E+04  energy without entropy=  -0.180563525533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0879
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2935: real time      0.2950
  RMM-DIIS:  cpu time      1.0672: real time      1.0767
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0120: real time      0.0121
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5812: real time      1.5934

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2039110E-02  (-0.2125068E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0372811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646

  free energy =  -0.180563729444E+04  energy without entropy=  -0.180563729444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2377: real time      0.2392
  RMM-DIIS:  cpu time      1.2077: real time      1.2155
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6363

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5061941E-03  (-0.4980436E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0372546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7109
  0.7109  0.7109

  free energy =  -0.180563780063E+04  energy without entropy=  -0.180563780063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2367: real time      0.2382
  RMM-DIIS:  cpu time      0.8720: real time      0.8778
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2373: real time      1.2452

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3811377E-04  (-0.5538161E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0372546 magnetization 

  free energy =  -0.180563783875E+04  energy without entropy=  -0.180563783875E+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      0.5835: real time      0.5889
    FORCOR:  cpu time      0.0998: real time      0.1087
    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  =     -1805.63783875 eV

  energy  without entropy=    -1805.63783875  energy(sigma->0) =    -1805.63783875
 
 d Force =-0.7290537E-01[-0.145E+00,-0.479E-03]  d Energy =-0.7255150E-01-0.354E-03
 d Force =-0.1418926E+01[-0.180E+01,-0.104E+01]  d Ewald  =-0.1418982E+01 0.560E-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     4.671593    1.260613
  FORCE total and by dimension   21.834450    3.549503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.637839  see above
  kinetic energy EKIN   =        15.337900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.299939 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1862: real time      0.2216
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135955.27 KBytes
  max/ min on nodes  :       7050.27       4303.41

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.7302: real time      8.8377


--------------------------------------- Iteration    687(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7546: real time      2.7731
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.8901: real time      2.9095

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6775249E-01  (-0.2348276E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0382487 magnetization 

  free energy =  -0.180557004815E+04  energy without entropy=  -0.180557004815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0886
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2347: real time      0.2361
  RMM-DIIS:  cpu time      1.0215: real time      1.0283
    ORTHCH:  cpu time      0.0563: 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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4624: real time      1.4757

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1758985E-02  (-0.1849928E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0378889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909

  free energy =  -0.180557180713E+04  energy without entropy=  -0.180557180713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0611
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2365: real time      0.2380
  RMM-DIIS:  cpu time      1.2065: real time      1.2150
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.6240: real time      1.6355

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4923447E-03  (-0.4916658E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0377164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6767
  0.6767  0.6767

  free energy =  -0.180557229948E+04  energy without entropy=  -0.180557229948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2358: real time      0.2374
  RMM-DIIS:  cpu time      0.8523: real time      0.8581
    ORTHCH:  cpu time      0.0545: real time      0.0548
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2141: real time      1.2223

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3158527E-04  (-0.4816622E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0377164 magnetization 

  free energy =  -0.180557233106E+04  energy without entropy=  -0.180557233106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5867: real time      0.5899
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1805.57233106 eV

  energy  without entropy=    -1805.57233106  energy(sigma->0) =    -1805.57233106
 
 d Force =-0.6585153E-01[-0.137E+00, 0.529E-02]  d Energy =-0.6550769E-01-0.344E-03
 d Force =-0.1484720E+01[-0.185E+01,-0.112E+01]  d Ewald  =-0.1484752E+01 0.322E-04


--------------------------------------------------------------------------------------------------------


    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     4.605973    1.268491
  FORCE total and by dimension   21.970900    3.440480
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.572331  see above
  kinetic energy EKIN   =        15.272371
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.299961 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2002: real time      0.2104
    FEWALD:  cpu time      0.0131: real time      0.0132

 real space projection operators:
  total allocation   :     135948.49 KBytes
  max/ min on nodes  :       7051.80       4303.20

    ORTHCH:  cpu time      0.2251: real time      0.2282
     LOOP+:  cpu time      8.5677: real time      8.6423


--------------------------------------- Iteration    688(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8444: real time      2.8635
       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      2.9681: real time      2.9881

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5613469E-01  (-0.3345832E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0382586 magnetization 

  free energy =  -0.180551616479E+04  energy without entropy=  -0.180551616479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0821
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      1.1480: real time      1.1555
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5788: real time      1.5890

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1906806E-02  (-0.1976928E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0381132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6491
  0.6491

  free energy =  -0.180551807159E+04  energy without entropy=  -0.180551807159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      1.2016: real time      1.2102
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6103: real time      1.6218

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4643399E-03  (-0.4638249E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0380234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295  0.6295

  free energy =  -0.180551853593E+04  energy without entropy=  -0.180551853593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2318
  RMM-DIIS:  cpu time      0.8633: real time      0.8694
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2195: real time      1.2281

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3522489E-04  (-0.5001022E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0380234 magnetization 

  free energy =  -0.180551857116E+04  energy without entropy=  -0.180551857116E+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      0.6174: real time      0.6264
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0502: 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  =     -1805.51857116 eV

  energy  without entropy=    -1805.51857116  energy(sigma->0) =    -1805.51857116
 
 d Force =-0.5407626E-01[-0.124E+00, 0.162E-01]  d Energy =-0.5375990E-01-0.316E-03
 d Force =-0.1511561E+01[-0.187E+01,-0.116E+01]  d Ewald  =-0.1511576E+01 0.147E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0897


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.533831    1.274443
  FORCE total and by dimension   22.074001    3.331498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.518571  see above
  kinetic energy EKIN   =        15.218554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.300017 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1870: real time      0.2210
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.63 KBytes
  max/ min on nodes  :       7052.82       4304.30

    ORTHCH:  cpu time      0.2259: real time      0.2272
     LOOP+:  cpu time      8.7644: real time      8.8651


--------------------------------------- Iteration    689(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8305: real time      2.8512
       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      2.9556: real time      2.9771

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.4076638E-01  (-0.2726025E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0381873 magnetization 

  free energy =  -0.180547776955E+04  energy without entropy=  -0.180547776955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2344: real time      0.2362
  RMM-DIIS:  cpu time      1.0244: real time      1.0323
    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      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4406: real time      1.4514

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1893038E-02  (-0.1964583E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0381176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5675
  0.5675

  free energy =  -0.180547966259E+04  energy without entropy=  -0.180547966259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2330: real time      0.2347
  RMM-DIIS:  cpu time      1.2818: real time      1.2915
    ORTHCH:  cpu time      0.0616: real time      0.0619
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0609: real time      0.0612
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7109: real time      1.7235

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5153006E-03  (-0.5168892E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0381884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6213
  0.6213  0.6213

  free energy =  -0.180548017789E+04  energy without entropy=  -0.180548017789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.3958: real time      0.3980
  RMM-DIIS:  cpu time      0.9178: real time      0.9239
    ORTHCH:  cpu time      0.0598: real time      0.0601
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4503: real time      1.4595

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.3105801E-04  (-0.4911620E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0381884 magnetization 

  free energy =  -0.180548020895E+04  energy without entropy=  -0.180548020895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0564: real time      0.0568
    FORLOC:  cpu time      0.0418: real time      0.0419
    FORNL :  cpu time      0.6757: real time      0.6799
    FORCOR:  cpu time      0.1057: real time      0.1061
    FORHAR:  cpu time      0.0530: 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  =     -1805.48020895 eV

  energy  without entropy=    -1805.48020895  energy(sigma->0) =    -1805.48020895
 
 d Force =-0.3874091E-01[-0.108E+00, 0.309E-01]  d Energy =-0.3836221E-01-0.379E-03
 d Force =-0.1502471E+01[-0.185E+01,-0.116E+01]  d Ewald  =-0.1502481E+01 0.967E-05


--------------------------------------------------------------------------------------------------------


    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     4.456486    1.278360
  FORCE total and by dimension   22.141846    3.220494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.480209  see above
  kinetic energy EKIN   =        15.179995
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.300213 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2005: real time      0.2074
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135924.88 KBytes
  max/ min on nodes  :       7053.56       4303.84

    ORTHCH:  cpu time      0.2359: real time      0.2372
     LOOP+:  cpu time      9.0360: real time      9.1080


--------------------------------------- Iteration    690(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.7563: real time      2.7753
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8815: real time      2.9013

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2328024E-01  (-0.4319297E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0382129 magnetization 

  free energy =  -0.180545689765E+04  energy without entropy=  -0.180545689765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      1.0262: real time      1.0330
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4425: real time      1.4518

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2140689E-02  (-0.2257218E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0379984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5603
  0.5603

  free energy =  -0.180545903834E+04  energy without entropy=  -0.180545903834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      1.1956: real time      1.2108
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6119: real time      1.6295

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5273777E-03  (-0.5251706E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0379518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7104
  0.7104  0.7104

  free energy =  -0.180545956572E+04  energy without entropy=  -0.180545956572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      0.9899: real time      0.9969
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3493: real time      1.3585

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.2906659E-04  (-0.6076052E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0379518 magnetization 

  free energy =  -0.180545959479E+04  energy without entropy=  -0.180545959479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0401: real time      0.0402
    FORNL :  cpu time      0.5831: real time      0.5863
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1805.45959479 eV

  energy  without entropy=    -1805.45959479  energy(sigma->0) =    -1805.45959479
 
 d Force =-0.2090379E-01[-0.901E-01, 0.483E-01]  d Energy =-0.2061416E-01-0.290E-03
 d Force =-0.1462077E+01[-0.180E+01,-0.113E+01]  d Ewald  =-0.1462078E+01 0.363E-06


--------------------------------------------------------------------------------------------------------


    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     4.370550    1.280176
  FORCE total and by dimension   22.173303    3.109722
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.459595  see above
  kinetic energy EKIN   =        15.159196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.300399 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   398.166
 mean temperature <T/S>/<1/S>  :   398.166

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1982: real time      0.2097
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135925.85 KBytes
  max/ min on nodes  :       7056.75       4305.77

    ORTHCH:  cpu time      0.2267: real time      0.2279
     LOOP+:  cpu time      8.6402: real time      8.7187


--------------------------------------- Iteration    691(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8020: real time      2.8211
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9257: real time      2.9456

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3992273E-02  (-0.2652401E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0374386 magnetization 

  free energy =  -0.180545557345E+04  energy without entropy=  -0.180545557345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2340: real time      0.2354
  RMM-DIIS:  cpu time      1.0858: real time      1.0927
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4997: real time      1.5091

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1872156E-02  (-0.1998384E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0375197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5307
  0.5307

  free energy =  -0.180545744560E+04  energy without entropy=  -0.180545744560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.2149: real time      1.2231
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6296: real time      1.6404

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5616626E-03  (-0.5657003E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0376009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  0.7679  0.7679

  free energy =  -0.180545800727E+04  energy without entropy=  -0.180545800727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2345: real time      0.2360
  RMM-DIIS:  cpu time      0.9550: real time      0.9612
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3189: real time      1.3273

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.2508554E-04  (-0.5703462E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0376009 magnetization 

  free energy =  -0.180545803235E+04  energy without entropy=  -0.180545803235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5825: real time      0.5909
    FORCOR:  cpu time      0.1013: real time      0.1016
    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  =     -1805.45803235 eV

  energy  without entropy=    -1805.45803235  energy(sigma->0) =    -1805.45803235
 
 d Force =-0.1870579E-02[-0.712E-01, 0.674E-01]  d Energy =-0.1562435E-02-0.308E-03
 d Force =-0.1396046E+01[-0.172E+01,-0.107E+01]  d Ewald  =-0.1396051E+01 0.509E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     4.275773    1.279937
  FORCE total and by dimension   22.169156    3.031952
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.458032  see above
  kinetic energy EKIN   =        15.157351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.300682 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1858: real time      0.2132
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135925.89 KBytes
  max/ min on nodes  :       7057.78       4303.18

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.7110: real time      8.8100


--------------------------------------- Iteration    692(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8560: real time      2.8752
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9784: real time      2.9984

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1503755E-01  (-0.3587407E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0369409 magnetization 

  free energy =  -0.180547304481E+04  energy without entropy=  -0.180547304481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      1.0227: real time      1.0304
    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      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4476

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1876300E-02  (-0.2013590E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0369622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7295
  0.7295

  free energy =  -0.180547492111E+04  energy without entropy=  -0.180547492111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.2628: real time      1.2727
    ORTHCH:  cpu time      0.0609: real time      0.0613
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0613: real time      0.0617
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6890: real time      1.7016

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5063011E-03  (-0.5029397E-03)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0369904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  0.7997  0.7997

  free energy =  -0.180547542742E+04  energy without entropy=  -0.180547542742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0629
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2605: real time      0.2622
  RMM-DIIS:  cpu time      0.9478: real time      0.9553
    ORTHCH:  cpu time      0.0620: real time      0.0624
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3460: real time      1.3563

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.2877898E-04  (-0.5393526E-04)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.0369904 magnetization 

  free energy =  -0.180547545619E+04  energy without entropy=  -0.180547545619E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0621: real time      0.0627
    FORLOC:  cpu time      0.0450: real time      0.0452
    FORNL :  cpu time      0.6809: real time      0.6858
    FORCOR:  cpu time      0.1133: real time      0.1138
    FORHAR:  cpu time      0.0584: real time      0.0589
    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  =     -1805.47545619 eV

  energy  without entropy=    -1805.47545619  energy(sigma->0) =    -1805.47545619
 
 d Force = 0.1708676E-01[-0.524E-01, 0.866E-01]  d Energy = 0.1742384E-01-0.337E-03
 d Force =-0.1310414E+01[-0.163E+01,-0.988E+00]  d Ewald  =-0.1310438E+01 0.241E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0830: 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     4.171076    1.278175
  FORCE total and by dimension   22.138647    2.988493
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.475456  see above
  kinetic energy EKIN   =        15.174397
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.301059 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2146: real time      0.2217
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135929.78 KBytes
  max/ min on nodes  :       7057.84       4305.30

    ORTHCH:  cpu time      0.2730: real time      0.2754
     LOOP+:  cpu time      9.0153: real time      9.0900


--------------------------------------- Iteration    693(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0658
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time      3.1474: real time      3.1745
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.2869: real time      3.3150

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3292770E-01  (-0.2670126E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0359791 magnetization 

  free energy =  -0.180550835511E+04  energy without entropy=  -0.180550835511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0954: real time      0.0960
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2529: real time      0.2545
  RMM-DIIS:  cpu time      1.0675: real time      1.0748
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5429: real time      1.5531

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1770934E-02  (-0.1858418E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0360755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  0.8174

  free energy =  -0.180551012605E+04  energy without entropy=  -0.180551012605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2425: real time      0.2440
  RMM-DIIS:  cpu time      1.2396: real time      1.2481
    ORTHCH:  cpu time      0.0576: real time      0.0579
       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      1.6641: real time      1.6752

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5014169E-03  (-0.5015494E-03)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0361480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  0.8009  0.8009

  free energy =  -0.180551062746E+04  energy without entropy=  -0.180551062746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2373: real time      0.2388
  RMM-DIIS:  cpu time      0.8634: real time      0.8692
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2295: real time      1.2378

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3701330E-04  (-0.4840127E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.0361480 magnetization 

  free energy =  -0.180551066448E+04  energy without entropy=  -0.180551066448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5894: real time      0.5926
    FORCOR:  cpu time      0.1011: real time      0.1059
    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  =     -1805.51066448 eV

  energy  without entropy=    -1805.51066448  energy(sigma->0) =    -1805.51066448
 
 d Force = 0.3499133E-01[-0.350E-01, 0.105E+00]  d Energy = 0.3520828E-01-0.217E-03
 d Force =-0.1211424E+01[-0.153E+01,-0.893E+00]  d Ewald  =-0.1211472E+01 0.486E-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     4.055657    1.275276
  FORCE total and by dimension   22.088428    2.924874
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.510664  see above
  kinetic energy EKIN   =        15.209301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.301364 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1874: real time      0.2238
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135928.69 KBytes
  max/ min on nodes  :       7058.48       4304.41

    ORTHCH:  cpu time      0.2286: real time      0.2299
     LOOP+:  cpu time      9.0751: real time      9.1841


--------------------------------------- Iteration    694(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7921: real time      2.8109
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9182: real time      2.9379

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4912433E-01  (-0.2937843E-02)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.0345676 magnetization 

  free energy =  -0.180555975179E+04  energy without entropy=  -0.180555975179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0847
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0254: real time      1.0325
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4561: real time      1.4702

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1844343E-02  (-0.1918240E-02)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.0349144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7121
  0.7121

  free energy =  -0.180556159613E+04  energy without entropy=  -0.180556159613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.2097: real time      1.2187
    ORTHCH:  cpu time      0.0894: real time      0.0899
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6572: real time      1.6691

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4821972E-03  (-0.4813526E-03)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.0351509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.6099  0.6099

  free energy =  -0.180556207833E+04  energy without entropy=  -0.180556207833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.9086: real time      0.9147
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2665: real time      1.2748

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3857281E-04  (-0.4931005E-04)
 number of electron    1200.0000043 magnetization 
 augmentation part      -32.0351509 magnetization 

  free energy =  -0.180556211690E+04  energy without entropy=  -0.180556211690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5842: real time      0.5875
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1805.56211690 eV

  energy  without entropy=    -1805.56211690  energy(sigma->0) =    -1805.56211690
 
 d Force = 0.5113800E-01[-0.194E-01, 0.122E+00]  d Energy = 0.5145243E-01-0.314E-03
 d Force =-0.1104518E+01[-0.142E+01,-0.790E+00]  d Ewald  =-0.1104597E+01 0.795E-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     3.929935    1.271752
  FORCE total and by dimension   22.027386    3.095373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.562117  see above
  kinetic energy EKIN   =        15.260320
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.301796 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1953: real time      0.2020
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135944.54 KBytes
  max/ min on nodes  :       7058.40       4304.28

    ORTHCH:  cpu time      0.2231: real time      0.2249
     LOOP+:  cpu time      8.6471: real time      8.7187


--------------------------------------- Iteration    695(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7769: real time      2.7968
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9022: real time      2.9229

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6342869E-01  (-0.2447103E-02)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.0335757 magnetization 

  free energy =  -0.180562550702E+04  energy without entropy=  -0.180562550702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0875
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.0239: real time      1.0307
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4669: real time      1.4763

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1683794E-02  (-0.1725149E-02)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.0337798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4722
  0.4722

  free energy =  -0.180562719082E+04  energy without entropy=  -0.180562719082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2604: real time      1.2690
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6720: real time      1.6831

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4511677E-03  (-0.4501758E-03)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.0338810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5294
  0.5294  0.5294

  free energy =  -0.180562764198E+04  energy without entropy=  -0.180562764198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.8560: real time      0.8624
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2145: real time      1.2232

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3374962E-04  (-0.4410737E-04)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.0338810 magnetization 

  free energy =  -0.180562767573E+04  energy without entropy=  -0.180562767573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5868: real time      0.5901
    FORCOR:  cpu time      0.1005: real time      0.1067
    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  =     -1805.62767573 eV

  energy  without entropy=    -1805.62767573  energy(sigma->0) =    -1805.62767573
 
 d Force = 0.6521201E-01[-0.595E-02, 0.136E+00]  d Energy = 0.6555883E-01-0.347E-03
 d Force =-0.9945304E+00[-0.131E+01,-0.683E+00]  d Ewald  =-0.9946361E+00 0.106E-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     3.792542    1.267801
  FORCE total and by dimension   21.958956    3.319157
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.627676  see above
  kinetic energy EKIN   =        15.325395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.302281 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1873: real time      0.2209
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135944.16 KBytes
  max/ min on nodes  :       7055.93       4303.20

    ORTHCH:  cpu time      0.2255: real time      0.2267
     LOOP+:  cpu time      8.5988: real time      8.6994


--------------------------------------- Iteration    696(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7542: real time      2.7730
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8786: real time      2.8983

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7548112E-01  (-0.2636756E-02)
 number of electron    1200.0000041 magnetization 
 augmentation part      -32.0319437 magnetization 

  free energy =  -0.180570312310E+04  energy without entropy=  -0.180570312310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.0202: real time      1.0274
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0786: real time      0.0791
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4612: real time      1.4713

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1698065E-02  (-0.1786904E-02)
 number of electron    1200.0000041 magnetization 
 augmentation part      -32.0323873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4681
  0.4681

  free energy =  -0.180570482116E+04  energy without entropy=  -0.180570482116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0116: real time      0.0118
    EDDIAG:  cpu time      0.2635: real time      0.2651
  RMM-DIIS:  cpu time      1.2600: real time      1.2722
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7010: real time      1.7160

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4376996E-03  (-0.4416226E-03)
 number of electron    1200.0000041 magnetization 
 augmentation part      -32.0326518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7490
  0.7490  0.7490

  free energy =  -0.180570525886E+04  energy without entropy=  -0.180570525886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      0.8687: real time      0.8752
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2293: real time      1.2381

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.1407640E-04  (-0.4991703E-04)
 number of electron    1200.0000041 magnetization 
 augmentation part      -32.0326518 magnetization 

  free energy =  -0.180570527294E+04  energy without entropy=  -0.180570527294E+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      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1805.70527294 eV

  energy  without entropy=    -1805.70527294  energy(sigma->0) =    -1805.70527294
 
 d Force = 0.7727518E-01[ 0.579E-02, 0.149E+00]  d Energy = 0.7759721E-01-0.322E-03
 d Force =-0.8854861E+00[-0.120E+01,-0.576E+00]  d Ewald  =-0.8856235E+00 0.137E-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     3.647018    1.263638
  FORCE total and by dimension   21.886861    3.517264
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.705273  see above
  kinetic energy EKIN   =        15.402519
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.302754 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1944: real time      0.2016
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135947.56 KBytes
  max/ min on nodes  :       7059.04       4301.59

    ORTHCH:  cpu time      0.2292: real time      0.2305
     LOOP+:  cpu time      8.6223: real time      8.6929


--------------------------------------- Iteration    697(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0624
    SETDIJ:  cpu time      0.0130: real time      0.0134
     EDDAV:  cpu time      3.0210: real time      3.0434
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.1565: real time      3.1802

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8534332E-01  (-0.2497597E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0303182 magnetization 

  free energy =  -0.180579060218E+04  energy without entropy=  -0.180579060218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2381: real time      0.2398
  RMM-DIIS:  cpu time      1.0948: real time      1.1033
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5201: real time      1.5314

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1738650E-02  (-0.1822991E-02)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0308269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5116
  0.5116

  free energy =  -0.180579234083E+04  energy without entropy=  -0.180579234083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      1.2267: real time      1.2351
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6418: real time      1.6528

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4957338E-03  (-0.4993551E-03)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0311311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  0.7654  0.7654

  free energy =  -0.180579283656E+04  energy without entropy=  -0.180579283656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      0.8688: real time      0.8750
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2298: real time      1.2382

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2134847E-04  (-0.5045462E-04)
 number of electron    1200.0000036 magnetization 
 augmentation part      -32.0311311 magnetization 

  free energy =  -0.180579285791E+04  energy without entropy=  -0.180579285791E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5881: real time      0.5914
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1805.79285791 eV

  energy  without entropy=    -1805.79285791  energy(sigma->0) =    -1805.79285791
 
 d Force = 0.8729027E-01[ 0.153E-01, 0.159E+00]  d Energy = 0.8758497E-01-0.295E-03
 d Force =-0.7806967E+00[-0.109E+01,-0.472E+00]  d Ewald  =-0.7808489E+00 0.152E-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     3.705113    1.259510
  FORCE total and by dimension   21.815359    3.685725
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.792858  see above
  kinetic energy EKIN   =        15.489654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.303204 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2203: real time      0.2598
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135957.19 KBytes
  max/ min on nodes  :       7055.70       4300.30

    ORTHCH:  cpu time      0.2273: real time      0.2286
     LOOP+:  cpu time      8.9304: real time      9.0348


--------------------------------------- Iteration    698(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8882: real time      2.9077
       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      3.0126: real time      3.0329

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.9282309E-01  (-0.3177937E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0286313 magnetization 

  free energy =  -0.180588565965E+04  energy without entropy=  -0.180588565965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.0364: real time      1.0445
    ORTHCH:  cpu time      0.0652: real time      0.0655
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time      0.6928: real time      0.6980
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1173: real time      2.1330

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1941458E-02  (-0.2015623E-02)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0292573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365

  free energy =  -0.180588760111E+04  energy without entropy=  -0.180588760111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0831
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2666: real time      0.2681
  RMM-DIIS:  cpu time      1.2107: real time      1.2195
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6810: real time      1.6924

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5290643E-03  (-0.5295973E-03)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0296970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854  0.6854

  free energy =  -0.180588813017E+04  energy without entropy=  -0.180588813017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2322: real time      0.2339
  RMM-DIIS:  cpu time      0.8690: real time      0.8754
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2286: real time      1.2376

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3144911E-04  (-0.5204447E-04)
 number of electron    1200.0000028 magnetization 
 augmentation part      -32.0296970 magnetization 

  free energy =  -0.180588816162E+04  energy without entropy=  -0.180588816162E+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      0.5846: real time      0.5879
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1805.88816162 eV

  energy  without entropy=    -1805.88816162  energy(sigma->0) =    -1805.88816162
 
 d Force = 0.9507559E-01[ 0.226E-01, 0.168E+00]  d Energy = 0.9530371E-01-0.228E-03
 d Force =-0.6827689E+00[-0.990E+00,-0.375E+00]  d Ewald  =-0.6829247E+00 0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0879: 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     3.845737    1.255364
  FORCE total and by dimension   21.743541    3.821651
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.888162  see above
  kinetic energy EKIN   =        15.584569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.303593 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2183: real time      0.2264
    FEWALD:  cpu time      0.0124: real time      0.0124

 real space projection operators:
  total allocation   :     135958.23 KBytes
  max/ min on nodes  :       7058.89       4299.73

    ORTHCH:  cpu time      0.2490: real time      0.2510
     LOOP+:  cpu time      9.4536: real time      9.5367


--------------------------------------- Iteration    699(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0638
    SETDIJ:  cpu time      0.0147: real time      0.0148
     EDDAV:  cpu time      3.0454: real time      3.0692
       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      3.1806: real time      3.2053

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.9900691E-01  (-0.2772051E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0273203 magnetization 

  free energy =  -0.180598713709E+04  energy without entropy=  -0.180598713709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2425: real time      0.2440
  RMM-DIIS:  cpu time      1.0499: real time      1.0571
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4780: real time      1.4880

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1699961E-02  (-0.1774118E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0277545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  0.7943

  free energy =  -0.180598883705E+04  energy without entropy=  -0.180598883705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      1.2493: real time      1.2583
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6648: real time      1.6773

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4566044E-03  (-0.4507002E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0279630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  0.6882  0.6882

  free energy =  -0.180598929365E+04  energy without entropy=  -0.180598929365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8944: real time      0.9005
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2548: real time      1.2633

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.3754313E-04  (-0.4535739E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0279630 magnetization 

  free energy =  -0.180598933119E+04  energy without entropy=  -0.180598933119E+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      0.6325: real time      0.6364
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1805.98933119 eV

  energy  without entropy=    -1805.98933119  energy(sigma->0) =    -1805.98933119
 
 d Force = 0.1008822E+00[ 0.282E-01, 0.174E+00]  d Energy = 0.1011696E+00-0.287E-03
 d Force =-0.5938237E+00[-0.901E+00,-0.287E+00]  d Ewald  =-0.5939958E+00 0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0933: real time      0.0937


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.949321    1.251088
  FORCE total and by dimension   21.669488    3.920166
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.989331  see above
  kinetic energy EKIN   =        15.685282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.304049 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1965: real time      0.2042
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135968.96 KBytes
  max/ min on nodes  :       7061.12       4302.98

    ORTHCH:  cpu time      0.2237: real time      0.2253
     LOOP+:  cpu time      8.9912: real time      9.0663


--------------------------------------- Iteration    700(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7694: real time      2.7894
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8929: real time      2.9137

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1026341E+00  (-0.2489740E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0252366 magnetization 

  free energy =  -0.180609192779E+04  energy without entropy=  -0.180609192779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0851
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2313: real time      0.2331
  RMM-DIIS:  cpu time      1.0291: real time      1.0366
    ORTHCH:  cpu time      0.0575: real time      0.0578
       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      1.4673: real time      1.4776

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1683955E-02  (-0.1767566E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0260808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  0.7066

  free energy =  -0.180609361174E+04  energy without entropy=  -0.180609361174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0112
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.2022: real time      1.2112
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6149: real time      1.6267

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4261226E-03  (-0.4264139E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0264964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5519
  0.5519  0.5519

  free energy =  -0.180609403786E+04  energy without entropy=  -0.180609403786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      0.8833: real time      0.8899
    ORTHCH:  cpu time      0.0903: real time      0.0910
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2779: real time      1.2874

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.3646014E-04  (-0.4614477E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0264964 magnetization 

  free energy =  -0.180609407432E+04  energy without entropy=  -0.180609407432E+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      0.5851: real time      0.5883
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1806.09407432 eV

  energy  without entropy=    -1806.09407432  energy(sigma->0) =    -1806.09407432
 
 d Force = 0.1044533E+00[ 0.311E-01, 0.178E+00]  d Energy = 0.1047431E+00-0.290E-03
 d Force =-0.5153496E+00[-0.823E+00,-0.208E+00]  d Ewald  =-0.5155035E+00 0.154E-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     4.011046    1.246410
  FORCE total and by dimension   21.588456    3.977340
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.094074  see above
  kinetic energy EKIN   =        15.789554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.304520 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   398.661
 mean temperature <T/S>/<1/S>  :   398.661

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1983: real time      0.2112
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135958.42 KBytes
  max/ min on nodes  :       7058.69       4301.61

    ORTHCH:  cpu time      0.8755: real time      0.8799
     LOOP+:  cpu time      9.2593: real time      9.3382


--------------------------------------- Iteration    701(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8153: real time      2.8387
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0532: real time      0.0539
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9420: real time      2.9667

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1032928E+00  (-0.1991953E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0243872 magnetization 

  free energy =  -0.180619733063E+04  energy without entropy=  -0.180619733063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0882
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.0915: real time      1.0993
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0619: real time      0.0626
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5449: real time      1.5559

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1741807E-02  (-0.1803442E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0247221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5507
  0.5507

  free energy =  -0.180619907244E+04  energy without entropy=  -0.180619907244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0645
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2666: real time      0.2684
  RMM-DIIS:  cpu time      1.3252: real time      1.3360
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7891: real time      1.8029

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5103356E-03  (-0.5118423E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0247986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506  0.6506

  free energy =  -0.180619958277E+04  energy without entropy=  -0.180619958277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2488: real time      0.2504
  RMM-DIIS:  cpu time      0.8938: real time      0.9000
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2758: real time      1.2847

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.3275405E-04  (-0.4739103E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0247986 magnetization 

  free energy =  -0.180619961553E+04  energy without entropy=  -0.180619961553E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0539: real time      0.0542
    FORLOC:  cpu time      0.0395: real time      0.0397
    FORNL :  cpu time      0.6063: real time      0.6120
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0507: real time      0.0509
    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  =     -1806.19961553 eV

  energy  without entropy=    -1806.19961553  energy(sigma->0) =    -1806.19961553
 
 d Force = 0.1052562E+00[ 0.312E-01, 0.179E+00]  d Energy = 0.1055412E+00-0.285E-03
 d Force =-0.4486035E+00[-0.756E+00,-0.141E+00]  d Ewald  =-0.4487356E+00 0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     4.038787    1.241336
  FORCE total and by dimension   21.500573    4.000607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.199616  see above
  kinetic energy EKIN   =        15.894614
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.305001 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1884: real time      0.2157
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135945.97 KBytes
  max/ min on nodes  :       7059.19       4300.68

    ORTHCH:  cpu time      0.2293: real time      0.2306
     LOOP+:  cpu time      8.9271: real time      9.0365


--------------------------------------- Iteration    702(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8988: real time      2.9213
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0223: real time      3.0458

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1014548E+00  (-0.3220311E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0220782 magnetization 

  free energy =  -0.180630103753E+04  energy without entropy=  -0.180630103753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0804
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0285: real time      1.0360
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4613: real time      1.4722

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1819915E-02  (-0.1970018E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0228324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.6499

  free energy =  -0.180630285744E+04  energy without entropy=  -0.180630285744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.1977: real time      1.2070
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6091: real time      1.6211

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4640765E-03  (-0.4673358E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0233564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8107
  0.8107  0.8107

  free energy =  -0.180630332152E+04  energy without entropy=  -0.180630332152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8843: real time      0.8911
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2419: real time      1.2511

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.1680511E-04  (-0.5510879E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0233564 magnetization 

  free energy =  -0.180630333833E+04  energy without entropy=  -0.180630333833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0380: real time      0.0384
    FORNL :  cpu time      0.5839: real time      0.5875
    FORCOR:  cpu time      0.1010: real time      0.1015
    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  =     -1806.30333833 eV

  energy  without entropy=    -1806.30333833  energy(sigma->0) =    -1806.30333833
 
 d Force = 0.1033614E+00[ 0.289E-01, 0.178E+00]  d Energy = 0.1037228E+00-0.361E-03
 d Force =-0.3944258E+00[-0.702E+00,-0.864E-01]  d Ewald  =-0.3945205E+00 0.948E-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     4.033970    1.235713
  FORCE total and by dimension   21.403171    3.991550
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.303338  see above
  kinetic energy EKIN   =        15.997764
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.305575 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1933: real time      0.2009
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135949.20 KBytes
  max/ min on nodes  :       7058.95       4299.04

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      8.6813: real time      8.7558


--------------------------------------- Iteration    703(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9065: real time      2.9288
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0302: real time      3.0533

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.9644044E-01  (-0.2096440E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0204745 magnetization 

  free energy =  -0.180639976196E+04  energy without entropy=  -0.180639976196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      1.0193: real time      1.0271
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4424

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1656271E-02  (-0.1720164E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0211652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5873
  0.5873

  free energy =  -0.180640141823E+04  energy without entropy=  -0.180640141823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2325: real time      0.2344
  RMM-DIIS:  cpu time      1.2821: real time      1.2915
    ORTHCH:  cpu time      0.0594: real time      0.0598
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7040: real time      1.7167

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4714171E-03  (-0.4744901E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0215303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361  0.6361

  free energy =  -0.180640188965E+04  energy without entropy=  -0.180640188965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2419: real time      0.2435
  RMM-DIIS:  cpu time      0.8526: real time      0.8583
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2273: real time      1.2355

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2878319E-04  (-0.4459803E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0215303 magnetization 

  free energy =  -0.180640191843E+04  energy without entropy=  -0.180640191843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0534: real time      0.0537
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.6041: real time      0.6127
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0511: 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  =     -1806.40191843 eV

  energy  without entropy=    -1806.40191843  energy(sigma->0) =    -1806.40191843
 
 d Force = 0.9829153E-01[ 0.228E-01, 0.174E+00]  d Energy = 0.9858011E-01-0.289E-03
 d Force =-0.3532135E+00[-0.662E+00,-0.445E-01]  d Ewald  =-0.3532705E+00 0.570E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     3.997760    1.230053
  FORCE total and by dimension   21.305144    3.951128
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.401918  see above
  kinetic energy EKIN   =        16.095845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.306074 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1889: real time      0.2194
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135949.97 KBytes
  max/ min on nodes  :       7059.45       4299.76

    ORTHCH:  cpu time      0.2296: real time      0.2309
     LOOP+:  cpu time      8.7657: real time      8.8744


--------------------------------------- Iteration    704(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7992: real time      2.8197
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9229: real time      2.9444

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.8770354E-01  (-0.2909741E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0188610 magnetization 

  free energy =  -0.180648959318E+04  energy without entropy=  -0.180648959318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0239: real time      1.0311
    ORTHCH:  cpu time      0.0579: real time      0.0584
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1890989E-02  (-0.1971749E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0196257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.6104

  free energy =  -0.180649148417E+04  energy without entropy=  -0.180649148417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.2594: real time      1.2684
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6699: real time      1.6816

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4919149E-03  (-0.4928147E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0201266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5872
  0.5872  0.5872

  free energy =  -0.180649197609E+04  energy without entropy=  -0.180649197609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8949: real time      0.9013
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2522: real time      1.2610

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2929734E-04  (-0.4985468E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0201266 magnetization 

  free energy =  -0.180649200539E+04  energy without entropy=  -0.180649200539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0658: real time      0.0661
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5822: real time      0.5857
    FORCOR:  cpu time      0.0998: real time      0.1003
    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  =     -1806.49200539 eV

  energy  without entropy=    -1806.49200539  energy(sigma->0) =    -1806.49200539
 
 d Force = 0.8972436E-01[ 0.134E-01, 0.166E+00]  d Energy = 0.9008695E-01-0.363E-03
 d Force =-0.3244596E+00[-0.634E+00,-0.150E-01]  d Ewald  =-0.3244788E+00 0.193E-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     3.934813    1.224654
  FORCE total and by dimension   21.211621    3.883601
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.492005  see above
  kinetic energy EKIN   =        16.185374
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.306632 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1942: real time      0.2011
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135943.59 KBytes
  max/ min on nodes  :       7057.38       4298.84

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.6425: real time      8.7134


--------------------------------------- Iteration    705(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8257: real time      2.8463
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9494: real time      2.9709

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7616059E-01  (-0.2812378E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0178431 magnetization 

  free energy =  -0.180656813668E+04  energy without entropy=  -0.180656813668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      1.0195: real time      1.0267
    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      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4350: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1811693E-02  (-0.1932474E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0183335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362

  free energy =  -0.180656994837E+04  energy without entropy=  -0.180656994837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2321: real time      0.2335
  RMM-DIIS:  cpu time      1.2417: real time      1.2508
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6528: real time      1.6645

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4590672E-03  (-0.4604913E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0184878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6773
  0.6773  0.6773

  free energy =  -0.180657040744E+04  energy without entropy=  -0.180657040744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      0.8675: real time      0.8751
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2262: real time      1.2361

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2765639E-04  (-0.5120052E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0184878 magnetization 

  free energy =  -0.180657043510E+04  energy without entropy=  -0.180657043510E+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      0.5886: real time      0.5922
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1806.57043510 eV

  energy  without entropy=    -1806.57043510  energy(sigma->0) =    -1806.57043510
 
 d Force = 0.7804710E-01[ 0.101E-02, 0.155E+00]  d Energy = 0.7842971E-01-0.383E-03
 d Force =-0.3070941E+00[-0.617E+00, 0.290E-02]  d Ewald  =-0.3070614E+00-0.327E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     3.847757    1.219822
  FORCE total and by dimension   21.127938    3.791028
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.570435  see above
  kinetic energy EKIN   =        16.263255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.307180 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1869: real time      0.2282
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135955.15 KBytes
  max/ min on nodes  :       7057.05       4297.59

    ORTHCH:  cpu time      0.2249: real time      0.2265
     LOOP+:  cpu time      8.6070: real time      8.7286


--------------------------------------- Iteration    706(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7667: real time      2.7875
       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      2.8915: real time      2.9131

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6186537E-01  (-0.2252922E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0159686 magnetization 

  free energy =  -0.180663227281E+04  energy without entropy=  -0.180663227281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0625
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.0644: real time      1.0721
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4748: real time      1.4870

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1638151E-02  (-0.1841779E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0169211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6716
  0.6716

  free energy =  -0.180663391096E+04  energy without entropy=  -0.180663391096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2638: real time      0.2656
  RMM-DIIS:  cpu time      1.2431: real time      1.2529
    ORTHCH:  cpu time      0.0606: real time      0.0610
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6922: real time      1.7050

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4390493E-03  (-0.4496278E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0174990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7238
  0.7238  0.7238

  free energy =  -0.180663435001E+04  energy without entropy=  -0.180663435001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8709: real time      0.8771
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2257: real time      1.2343

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.8765186E-05  (-0.4889270E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0174990 magnetization 

  free energy =  -0.180663435878E+04  energy without entropy=  -0.180663435878E+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      0.6039: real time      0.6081
    FORCOR:  cpu time      0.1140: real time      0.1145
    FORHAR:  cpu time      0.0586: real time      0.0591
    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  =     -1806.63435878 eV

  energy  without entropy=    -1806.63435878  energy(sigma->0) =    -1806.63435878
 
 d Force = 0.6347401E-01[-0.144E-01, 0.141E+00]  d Energy = 0.6392368E-01-0.450E-03
 d Force =-0.2990128E+00[-0.609E+00, 0.112E-01]  d Ewald  =-0.2989470E+00-0.658E-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     3.745325    1.216061
  FORCE total and by dimension   21.062788    3.682399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.634359  see above
  kinetic energy EKIN   =        16.326609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.307750 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2141: real time      0.2234
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135950.58 KBytes
  max/ min on nodes  :       7059.48       4298.42

    ORTHCH:  cpu time      0.2564: real time      0.2580
     LOOP+:  cpu time      8.7380: real time      8.8132


--------------------------------------- Iteration    707(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0640
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time      2.9458: real time      2.9670
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0776: real time      3.0998

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4452399E-01  (-0.2177078E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0155083 magnetization 

  free energy =  -0.180667887400E+04  energy without entropy=  -0.180667887400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0810
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2384: real time      0.2399
  RMM-DIIS:  cpu time      1.0442: real time      1.0514
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4857: real time      1.4956

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1812606E-02  (-0.2002732E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0159941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  0.6794

  free energy =  -0.180668068660E+04  energy without entropy=  -0.180668068660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0811
    SETDIJ:  cpu time      0.0185: real time      0.0185
    EDDIAG:  cpu time      0.2369: real time      0.2384
  RMM-DIIS:  cpu time      1.2197: real time      1.2283
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6634: real time      1.6778

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5230644E-03  (-0.5313637E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0160292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  0.7821  0.7821

  free energy =  -0.180668120967E+04  energy without entropy=  -0.180668120967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.9045: real time      0.9105
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2650: real time      1.2734

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.1828211E-04  (-0.5396994E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0160292 magnetization 

  free energy =  -0.180668122795E+04  energy without entropy=  -0.180668122795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0493
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5884: real time      0.5916
    FORCOR:  cpu time      0.1011: real time      0.1016
    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  =     -1806.68122795 eV

  energy  without entropy=    -1806.68122795  energy(sigma->0) =    -1806.68122795
 
 d Force = 0.4645682E-01[-0.321E-01, 0.125E+00]  d Energy = 0.4686917E-01-0.412E-03
 d Force =-0.2977498E+00[-0.608E+00, 0.121E-01]  d Ewald  =-0.2976557E+00-0.941E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     3.630183    1.213861
  FORCE total and by dimension   21.024688    3.559484
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.681228  see above
  kinetic energy EKIN   =        16.373010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.308218 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1948: real time      0.2023
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135951.38 KBytes
  max/ min on nodes  :       7062.73       4299.33

    ORTHCH:  cpu time      0.2263: real time      0.2275
     LOOP+:  cpu time      8.8445: real time      8.9215


--------------------------------------- Iteration    708(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.9762: real time      2.9994
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1002: real time      3.1243

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2619391E-01  (-0.3091825E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0138677 magnetization 

  free energy =  -0.180670740358E+04  energy without entropy=  -0.180670740358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0970: real time      0.0976
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      1.0278: 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      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4770: real time      1.4873

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1890388E-02  (-0.2064703E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0146607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6938
  0.6938

  free energy =  -0.180670929397E+04  energy without entropy=  -0.180670929397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      1.2995: real time      1.3083
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7131: real time      1.7246

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4913096E-03  (-0.4936747E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0152029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7434
  0.7434  0.7434

  free energy =  -0.180670978528E+04  energy without entropy=  -0.180670978528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      0.8713: real time      0.8773
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2333: real time      1.2416

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.1982989E-04  (-0.5500155E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0152029 magnetization 

  free energy =  -0.180670980511E+04  energy without entropy=  -0.180670980511E+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      0.5844: real time      0.5877
    FORCOR:  cpu time      0.1007: real time      0.1012
    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  =     -1806.70980511 eV

  energy  without entropy=    -1806.70980511  energy(sigma->0) =    -1806.70980511
 
 d Force = 0.2822485E-01[-0.504E-01, 0.107E+00]  d Energy = 0.2857716E-01-0.352E-03
 d Force =-0.2999155E+00[-0.609E+00, 0.902E-02]  d Ewald  =-0.2998039E+00-0.112E-03


--------------------------------------------------------------------------------------------------------


    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     3.506688    1.213714
  FORCE total and by dimension   21.022147    3.426450
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.709805  see above
  kinetic energy EKIN   =        16.401260
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.308546 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1941: real time      0.2017
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135949.09 KBytes
  max/ min on nodes  :       7062.55       4299.65

    ORTHCH:  cpu time      0.2235: real time      0.2251
     LOOP+:  cpu time      8.8726: real time      8.9461


--------------------------------------- Iteration    709(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8811: real time      2.9020
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0049: real time      3.0267

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.7992493E-02  (-0.2716773E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0135184 magnetization 

  free energy =  -0.180671777777E+04  energy without entropy=  -0.180671777777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0858
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0204: real time      1.0277
    ORTHCH:  cpu time      0.0573: real time      0.0577
       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      1.4564: real time      1.4665

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1842259E-02  (-0.1930274E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0138348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  0.6247

  free energy =  -0.180671962003E+04  energy without entropy=  -0.180671962003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2292
  RMM-DIIS:  cpu time      1.3101: real time      1.3199
    ORTHCH:  cpu time      0.0621: real time      0.0626
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0599: real time      0.0603
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7321: real time      1.7452

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4928752E-03  (-0.4955365E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0140220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  0.6350  0.6350

  free energy =  -0.180672011290E+04  energy without entropy=  -0.180672011290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2579: real time      0.2596
  RMM-DIIS:  cpu time      0.9052: real time      0.9114
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2986: real time      1.3076

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3028742E-04  (-0.4985687E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0140220 magnetization 

  free energy =  -0.180672014319E+04  energy without entropy=  -0.180672014319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0554: real time      0.0557
    FORLOC:  cpu time      0.0407: real time      0.0409
    FORNL :  cpu time      0.6344: real time      0.6379
    FORCOR:  cpu time      0.1006: real time      0.1065
    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  =     -1806.72014319 eV

  energy  without entropy=    -1806.72014319  energy(sigma->0) =    -1806.72014319
 
 d Force = 0.1000284E-01[-0.687E-01, 0.887E-01]  d Energy = 0.1033809E-01-0.335E-03
 d Force =-0.3018837E+00[-0.609E+00, 0.540E-02]  d Ewald  =-0.3017611E+00-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: 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     3.540603    1.215720
  FORCE total and by dimension   21.056883    3.311741
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.720143  see above
  kinetic energy EKIN   =        16.411370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.308774 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1909: real time      0.2208
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135951.45 KBytes
  max/ min on nodes  :       7062.62       4297.27

    ORTHCH:  cpu time      0.2485: real time      0.2499
     LOOP+:  cpu time      8.9238: real time      9.0323


--------------------------------------- Iteration    710(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.0915
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7711: real time      2.7903
       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      2.9266: real time      2.9475

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.9158660E-02  (-0.3531320E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0125532 magnetization 

  free energy =  -0.180671095424E+04  energy without entropy=  -0.180671095424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.0220: real time      1.0290
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4359: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2048004E-02  (-0.2166396E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0129735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6118
  0.6118

  free energy =  -0.180671300225E+04  energy without entropy=  -0.180671300225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2088: real time      1.2172
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.6224: real time      1.6334

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5052795E-03  (-0.5101668E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0133553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6651
  0.6651  0.6651

  free energy =  -0.180671350753E+04  energy without entropy=  -0.180671350753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      0.8813: real time      0.8876
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2411: real time      1.2498

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.2552981E-04  (-0.5554909E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0133553 magnetization 

  free energy =  -0.180671353306E+04  energy without entropy=  -0.180671353306E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6221: real time      0.6262
    FORCOR:  cpu time      0.1292: real time      0.1298
    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  =     -1806.71353306 eV

  energy  without entropy=    -1806.71353306  energy(sigma->0) =    -1806.71353306
 
 d Force =-0.6937403E-02[-0.851E-01, 0.713E-01]  d Energy =-0.6610135E-02-0.327E-03
 d Force =-0.2999510E+00[-0.605E+00, 0.500E-02]  d Ewald  =-0.2998305E+00-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0965


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.588785    1.219614
  FORCE total and by dimension   21.124326    3.361775
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.713533  see above
  kinetic energy EKIN   =        16.404617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.308917 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   420.073
 mean temperature <T/S>/<1/S>  :   420.073

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1974: real time      0.2114
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135954.08 KBytes
  max/ min on nodes  :       7061.52       4298.63

    ORTHCH:  cpu time      0.2252: real time      0.2267
     LOOP+:  cpu time      8.6613: real time      8.7406


--------------------------------------- Iteration    711(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7642: real time      2.7835
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8874: real time      2.9076

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2357207E-01  (-0.2553721E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0121256 magnetization 

  free energy =  -0.180668993545E+04  energy without entropy=  -0.180668993545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2929: real time      0.2946
  RMM-DIIS:  cpu time      1.0227: real time      1.0303
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.4973: real time      1.5077

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.2065677E-02  (-0.2216617E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0121884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5950
  0.5950

  free energy =  -0.180669200113E+04  energy without entropy=  -0.180669200113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2298: real time      0.2317
  RMM-DIIS:  cpu time      1.2608: real time      1.2738
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6702: real time      1.6862

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.6028576E-03  (-0.6105325E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0121552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  0.7491  0.7491

  free energy =  -0.180669260399E+04  energy without entropy=  -0.180669260399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      0.9052: real time      0.9123
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2639: real time      1.2734

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.2543008E-04  (-0.6010254E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0121552 magnetization 

  free energy =  -0.180669262942E+04  energy without entropy=  -0.180669262942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5867: real time      0.5906
    FORCOR:  cpu time      0.1018: real time      0.1023
    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  =     -1806.69262942 eV

  energy  without entropy=    -1806.69262942  energy(sigma->0) =    -1806.69262942
 
 d Force =-0.2124270E-01[-0.988E-01, 0.563E-01]  d Energy =-0.2090364E-01-0.339E-03
 d Force =-0.2910169E+00[-0.593E+00, 0.110E-01]  d Ewald  =-0.2909152E+00-0.102E-03


--------------------------------------------------------------------------------------------------------


    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     3.621935    1.225072
  FORCE total and by dimension   21.218875    3.396592
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.692629  see above
  kinetic energy EKIN   =        16.383621
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.309008 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1936: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135941.66 KBytes
  max/ min on nodes  :       7061.58       4295.96

    ORTHCH:  cpu time      0.2486: real time      0.2502
     LOOP+:  cpu time      8.6931: real time      8.7700


--------------------------------------- Iteration    712(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8320: real time      2.8529
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0641: real time      0.0644
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9701: real time      2.9918

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3419365E-01  (-0.3825568E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0107640 magnetization 

  free energy =  -0.180665841034E+04  energy without entropy=  -0.180665841034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0649
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2620: real time      0.2640
  RMM-DIIS:  cpu time      1.1033: real time      1.1111
    ORTHCH:  cpu time      0.0598: real time      0.0602
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0573: real time      0.0576
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5617: real time      1.5729

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2093572E-02  (-0.2257322E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0112324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420

  free energy =  -0.180666050391E+04  energy without entropy=  -0.180666050391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2513: real time      0.2543
  RMM-DIIS:  cpu time      1.2539: real time      1.2643
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6917: real time      1.7062

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5328939E-03  (-0.5343117E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0115895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  0.7317  0.7317

  free energy =  -0.180666103681E+04  energy without entropy=  -0.180666103681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2361: real time      0.2377
  RMM-DIIS:  cpu time      0.8879: real time      0.9026
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2535: real time      1.2706

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) :-0.2394013E-04  (-0.6026447E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0115895 magnetization 

  free energy =  -0.180666106075E+04  energy without entropy=  -0.180666106075E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5864: real time      0.5898
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1806.66106075 eV

  energy  without entropy=    -1806.66106075  energy(sigma->0) =    -1806.66106075
 
 d Force =-0.3191267E-01[-0.108E+00, 0.446E-01]  d Energy =-0.3156867E-01-0.344E-03
 d Force =-0.2726088E+00[-0.571E+00, 0.261E-01]  d Ewald  =-0.2725365E+00-0.724E-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     3.645584    1.231847
  FORCE total and by dimension   21.336209    3.422093
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.661061  see above
  kinetic energy EKIN   =        16.352006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.309055 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1961: real time      0.2031
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135946.34 KBytes
  max/ min on nodes  :       7061.57       4296.61

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.8304: real time      8.9130


--------------------------------------- Iteration    713(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0254: real time      0.0254
     EDDAV:  cpu time      3.0362: real time      3.0559
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1748: real time      3.1956

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3995195E-01  (-0.2581409E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0108560 magnetization 

  free energy =  -0.180662108485E+04  energy without entropy=  -0.180662108485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0629
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      1.0544: real time      1.0627
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4701: real time      1.4825

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1714094E-02  (-0.1814971E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0106646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5936
  0.5936

  free energy =  -0.180662279895E+04  energy without entropy=  -0.180662279895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.2060: real time      1.2147
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6168: real time      1.6279

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4310662E-03  (-0.4354879E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0104439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6997
  0.6997  0.6997

  free energy =  -0.180662323001E+04  energy without entropy=  -0.180662323001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      0.8526: real time      0.8584
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2108: real time      1.2191

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2557901E-04  (-0.4721852E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0104439 magnetization 

  free energy =  -0.180662325559E+04  energy without entropy=  -0.180662325559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5878: real time      0.5911
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1806.62325559 eV

  energy  without entropy=    -1806.62325559  energy(sigma->0) =    -1806.62325559
 
 d Force =-0.3808740E-01[-0.114E+00, 0.373E-01]  d Energy =-0.3780515E-01-0.282E-03
 d Force =-0.2433738E+00[-0.539E+00, 0.519E-01]  d Ewald  =-0.2433282E+00-0.456E-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     3.654773    1.239378
  FORCE total and by dimension   21.466665    3.433229
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.623256  see above
  kinetic energy EKIN   =        16.314244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.309011 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1943: real time      0.2021
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135958.21 KBytes
  max/ min on nodes  :       7063.14       4297.29

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.8234: real time      8.8955


--------------------------------------- Iteration    714(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8414: real time      2.8607
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9657: real time      2.9858

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4140558E-01  (-0.2275548E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0093656 magnetization 

  free energy =  -0.180658182443E+04  energy without entropy=  -0.180658182443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0839
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0249: real time      1.0324
    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      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4608: real time      1.4709

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1951250E-02  (-0.2075756E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0096293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6740
  0.6740

  free energy =  -0.180658377568E+04  energy without entropy=  -0.180658377568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      1.2144: real time      1.2240
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.6263: real time      1.6387

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5561497E-03  (-0.5590276E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0098554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6884
  0.6884  0.6884

  free energy =  -0.180658433183E+04  energy without entropy=  -0.180658433183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0925
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.8615: real time      0.8677
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2195: real time      1.2599

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2841625E-04  (-0.5263228E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0098554 magnetization 

  free energy =  -0.180658436025E+04  energy without entropy=  -0.180658436025E+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      0.6303: real time      0.6353
    FORCOR:  cpu time      0.1001: real time      0.1004
    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  =     -1806.58436025 eV

  energy  without entropy=    -1806.58436025  energy(sigma->0) =    -1806.58436025
 
 d Force =-0.3924426E-01[-0.113E+00, 0.349E-01]  d Energy =-0.3889534E-01-0.349E-03
 d Force =-0.2030851E+00[-0.495E+00, 0.889E-01]  d Ewald  =-0.2030736E+00-0.115E-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     3.644269    1.246852
  FORCE total and by dimension   21.596102    3.423573
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.584360  see above
  kinetic energy EKIN   =        16.275328
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.309032 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2067: real time      0.2141
    FEWALD:  cpu time      0.0088: real time      0.0089

 real space projection operators:
  total allocation   :     135960.62 KBytes
  max/ min on nodes  :       7064.49       4296.12

    ORTHCH:  cpu time      0.2424: real time      0.2440
     LOOP+:  cpu time      8.6973: real time      8.8261


--------------------------------------- Iteration    715(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0738
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      4.4542: real time      4.4801
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0541: real time      0.0543
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      4.5987: real time      4.6255

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3726323E-01  (-0.3281473E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0087932 magnetization 

  free energy =  -0.180654706861E+04  energy without entropy=  -0.180654706861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0795
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2421: real time      0.2444
  RMM-DIIS:  cpu time      1.0496: real time      1.0579
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4951: real time      1.5069

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1926638E-02  (-0.2001449E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0085946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6650
  0.6650

  free energy =  -0.180654899524E+04  energy without entropy=  -0.180654899524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      1.2437: real time      1.2598
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6586: real time      1.6773

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4725122E-03  (-0.4734159E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0084786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6588
  0.6588  0.6588

  free energy =  -0.180654946776E+04  energy without entropy=  -0.180654946776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      0.8727: real time      0.8790
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2332: real time      1.2418

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3617357E-04  (-0.5100230E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0084786 magnetization 

  free energy =  -0.180654950393E+04  energy without entropy=  -0.180654950393E+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      0.5869: real time      0.5901
    FORCOR:  cpu time      0.1018: real time      0.1021
    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  =     -1806.54950393 eV

  energy  without entropy=    -1806.54950393  energy(sigma->0) =    -1806.54950393
 
 d Force =-0.3516762E-01[-0.108E+00, 0.377E-01]  d Energy =-0.3485632E-01-0.311E-03
 d Force =-0.1528489E+00[-0.442E+00, 0.136E+00]  d Ewald  =-0.1528690E+00 0.201E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     3.616978    1.253954
  FORCE total and by dimension   21.719112    3.396348
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.549504  see above
  kinetic energy EKIN   =        16.240469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.309034 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1950: real time      0.2024
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135960.82 KBytes
  max/ min on nodes  :       7063.05       4296.78

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time     10.3419: real time     10.4254


--------------------------------------- Iteration    716(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7367: real time      2.7554
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8632: real time      2.8828

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2803280E-01  (-0.2390736E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0071152 magnetization 

  free energy =  -0.180652143496E+04  energy without entropy=  -0.180652143496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0868
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.0244: real time      1.0310
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4622: real time      1.4715

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1744159E-02  (-0.1826899E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0073255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158

  free energy =  -0.180652317912E+04  energy without entropy=  -0.180652317912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2773: real time      0.2788
  RMM-DIIS:  cpu time      1.2606: real time      1.2723
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7193: real time      1.7336

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4377690E-03  (-0.4439393E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0075756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5879
  0.5879  0.5879

  free energy =  -0.180652361689E+04  energy without entropy=  -0.180652361689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2346: real time      0.2360
  RMM-DIIS:  cpu time      0.9400: real time      0.9458
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3022: real time      1.3104

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2731456E-04  (-0.4597603E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0075756 magnetization 

  free energy =  -0.180652364420E+04  energy without entropy=  -0.180652364420E+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      0.5822: real time      0.5858
    FORCOR:  cpu time      0.1020: real time      0.1023
    FORHAR:  cpu time      0.0486: real time      0.0526
    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  =     -1806.52364420 eV

  energy  without entropy=    -1806.52364420  energy(sigma->0) =    -1806.52364420
 
 d Force =-0.2616624E-01[-0.979E-01, 0.455E-01]  d Energy =-0.2585973E-01-0.307E-03
 d Force =-0.9503305E-01[-0.382E+00, 0.192E+00]  d Ewald  =-0.9508349E-01 0.504E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0828


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.577261    1.260084
  FORCE total and by dimension   21.825300    3.355943
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.523644  see above
  kinetic energy EKIN   =        16.214569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.309075 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1862: real time      0.2125
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135966.00 KBytes
  max/ min on nodes  :       7066.48       4294.60

    ORTHCH:  cpu time      0.2263: real time      0.2279
     LOOP+:  cpu time      8.6847: real time      8.7837


--------------------------------------- Iteration    717(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7507: real time      2.7702
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8745: real time      2.8948

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1528883E-01  (-0.2665648E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0058581 magnetization 

  free energy =  -0.180650832806E+04  energy without entropy=  -0.180650832806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0184: real time      1.0252
    ORTHCH:  cpu time      0.0567: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4397

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2045934E-02  (-0.2170107E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0058640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5799
  0.5799

  free energy =  -0.180651037399E+04  energy without entropy=  -0.180651037399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.3001: real time      0.3029
  RMM-DIIS:  cpu time      1.3215: real time      1.3307
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0604: real time      0.0607
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8147: real time      1.8281

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5735151E-03  (-0.5791854E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0058257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7135
  0.7135  0.7135

  free energy =  -0.180651094751E+04  energy without entropy=  -0.180651094751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0629
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2532: real time      0.2549
  RMM-DIIS:  cpu time      0.9433: real time      0.9495
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3317: real time      1.3404

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.2287736E-04  (-0.5493077E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0058257 magnetization 

  free energy =  -0.180651097038E+04  energy without entropy=  -0.180651097038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0575: real time      0.0578
    FORLOC:  cpu time      0.0420: real time      0.0421
    FORNL :  cpu time      0.6271: real time      0.6305
    FORCOR:  cpu time      0.1063: real time      0.1067
    FORHAR:  cpu time      0.0526: 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  =     -1806.51097038 eV

  energy  without entropy=    -1806.51097038  energy(sigma->0) =    -1806.51097038
 
 d Force =-0.1298059E-01[-0.837E-01, 0.578E-01]  d Energy =-0.1267382E-01-0.307E-03
 d Force =-0.3312630E-01[-0.319E+00, 0.253E+00]  d Ewald  =-0.3319382E-01 0.675E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: 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     3.521569    1.264746
  FORCE total and by dimension   21.906035    3.297777
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.510970  see above
  kinetic energy EKIN   =        16.201788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.309182 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2424: real time      0.2497
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135955.65 KBytes
  max/ min on nodes  :       7065.36       4294.59

    ORTHCH:  cpu time      0.2352: real time      0.2366
     LOOP+:  cpu time      8.9215: real time      8.9920


--------------------------------------- Iteration    718(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.8292: real time      2.8482
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9546: real time      2.9745

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1130682E-02  (-0.3349931E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0036335 magnetization 

  free energy =  -0.180651207819E+04  energy without entropy=  -0.180651207819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2357: real time      0.2373
  RMM-DIIS:  cpu time      1.0220: real time      1.0292
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4401: real time      1.4500

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2138896E-02  (-0.2300621E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0041852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6016
  0.6016

  free energy =  -0.180651421708E+04  energy without entropy=  -0.180651421708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2358: real time      0.2372
  RMM-DIIS:  cpu time      1.2932: real time      1.3039
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7086: real time      1.7218

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5768905E-03  (-0.5804851E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0045711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  0.7547  0.7547

  free energy =  -0.180651479397E+04  energy without entropy=  -0.180651479397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2364: real time      0.2458
  RMM-DIIS:  cpu time      0.9255: real time      0.9320
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2892: real time      1.3059

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) :-0.2176110E-04  (-0.6440916E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.0045711 magnetization 

  free energy =  -0.180651481574E+04  energy without entropy=  -0.180651481574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0386: real time      0.0386
    FORNL :  cpu time      0.5872: real time      0.5910
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1806.51481574 eV

  energy  without entropy=    -1806.51481574  energy(sigma->0) =    -1806.51481574
 
 d Force = 0.3595988E-02[-0.663E-01, 0.735E-01]  d Energy = 0.3845352E-02-0.249E-03
 d Force = 0.2857144E-01[-0.258E+00, 0.315E+00]  d Ewald  = 0.2848919E-01 0.823E-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     3.445322    1.267418
  FORCE total and by dimension   21.952326    3.217051
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.514816  see above
  kinetic energy EKIN   =        16.205499
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.309317 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1938: real time      0.2017
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135961.23 KBytes
  max/ min on nodes  :       7065.05       4293.24

    ORTHCH:  cpu time      0.2242: real time      0.2257
     LOOP+:  cpu time      8.7416: real time      8.8205


--------------------------------------- Iteration    719(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0185: real time      0.0185
     EDDAV:  cpu time      2.8122: real time      2.8328
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9427: real time      2.9641

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2011937E-01  (-0.2616349E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0027618 magnetization 

  free energy =  -0.180653491335E+04  energy without entropy=  -0.180653491335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.0189: real time      1.0261
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4294: real time      1.4390

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1937959E-02  (-0.2065044E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0026900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5556
  0.5556

  free energy =  -0.180653685131E+04  energy without entropy=  -0.180653685131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2332
  RMM-DIIS:  cpu time      1.2850: real time      1.2952
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0649: real time      0.0652
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7166: real time      1.7302

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5494086E-03  (-0.5526107E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0024953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  0.7469  0.7469

  free energy =  -0.180653740072E+04  energy without entropy=  -0.180653740072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0643
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2621: real time      0.2638
  RMM-DIIS:  cpu time      1.0085: real time      1.0152
    ORTHCH:  cpu time      0.0605: real time      0.0608
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4100: real time      1.4194

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.2492969E-04  (-0.5740517E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0024953 magnetization 

  free energy =  -0.180653742565E+04  energy without entropy=  -0.180653742565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0605: real time      0.0609
    FORLOC:  cpu time      0.0436: real time      0.0437
    FORNL :  cpu time      0.6455: real time      0.6490
    FORCOR:  cpu time      0.1086: real time      0.1089
    FORHAR:  cpu time      0.0545: real time      0.0547
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.53742565 eV

  energy  without entropy=    -1806.53742565  energy(sigma->0) =    -1806.53742565
 
 d Force = 0.2229018E-01[-0.473E-01, 0.919E-01]  d Energy = 0.2260991E-01-0.320E-03
 d Force = 0.8523794E-01[-0.203E+00, 0.374E+00]  d Ewald  = 0.8516380E-01 0.741E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: 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     3.355589    1.268273
  FORCE total and by dimension   21.967127    3.121103
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.537426  see above
  kinetic energy EKIN   =        16.227814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.309612 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2012: real time      0.2638
    FEWALD:  cpu time      0.0121: real time      0.0121

 real space projection operators:
  total allocation   :     135953.20 KBytes
  max/ min on nodes  :       7061.71       4292.86

    ORTHCH:  cpu time      0.2682: real time      0.2696
     LOOP+:  cpu time      8.9964: real time      9.1243


--------------------------------------- Iteration    720(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0779
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.7554: real time      2.7744
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9002: real time      2.9200

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3942231E-01  (-0.3230661E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0000075 magnetization 

  free energy =  -0.180657682302E+04  energy without entropy=  -0.180657682302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2335: real time      0.2349
  RMM-DIIS:  cpu time      1.0241: real time      1.0313
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4379: real time      1.4476

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1909497E-02  (-0.2019088E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0005086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.180657873252E+04  energy without entropy=  -0.180657873252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2324: real time      0.2338
  RMM-DIIS:  cpu time      1.2153: real time      1.2236
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.6285: real time      1.6392

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5297440E-03  (-0.5265361E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0009273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  0.7066  0.7066

  free energy =  -0.180657926227E+04  energy without entropy=  -0.180657926227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      0.8685: real time      0.8747
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2293: real time      1.2377

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.2781209E-04  (-0.5274885E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.0009273 magnetization 

  free energy =  -0.180657929008E+04  energy without entropy=  -0.180657929008E+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      0.6805: real time      0.6846
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1806.57929008 eV

  energy  without entropy=    -1806.57929008  energy(sigma->0) =    -1806.57929008
 
 d Force = 0.4152357E-01[-0.280E-01, 0.111E+00]  d Energy = 0.4186443E-01-0.341E-03
 d Force = 0.1321616E+00[-0.159E+00, 0.424E+00]  d Ewald  = 0.1320998E+00 0.618E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: 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     3.256040    1.267163
  FORCE total and by dimension   21.947910    3.013164
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.579290  see above
  kinetic energy EKIN   =        16.269271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.310019 eV

  maximum distance moved by ions :      0.96E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   420.929
 mean temperature <T/S>/<1/S>  :   420.929

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1969: real time      0.2099
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135958.23 KBytes
  max/ min on nodes  :       7061.95       4296.62

    ORTHCH:  cpu time      0.2258: real time      0.2270
     LOOP+:  cpu time      8.6463: real time      8.7276


--------------------------------------- Iteration    721(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7648: real time      2.7851
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8870: real time      2.9081

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5739197E-01  (-0.3573746E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9981945 magnetization 

  free energy =  -0.180663665424E+04  energy without entropy=  -0.180663665424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0832
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0669: real time      1.0796
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.4947: real time      1.5147

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2008145E-02  (-0.2088942E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9985634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7014
  0.7014

  free energy =  -0.180663866238E+04  energy without entropy=  -0.180663866238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2348: real time      0.2365
  RMM-DIIS:  cpu time      1.2720: real time      1.2813
    ORTHCH:  cpu time      0.0618: real time      0.0621
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6971: real time      1.7092

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5270720E-03  (-0.5222643E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9988034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  0.6755  0.6755

  free energy =  -0.180663918945E+04  energy without entropy=  -0.180663918945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2452: real time      0.2468
  RMM-DIIS:  cpu time      0.8993: real time      0.9062
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2761: real time      1.2856

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3963620E-04  (-0.5419421E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9988034 magnetization 

  free energy =  -0.180663922909E+04  energy without entropy=  -0.180663922909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0543: real time      0.0547
    FORLOC:  cpu time      0.0390: real time      0.0391
    FORNL :  cpu time      0.6020: real time      0.6054
    FORCOR:  cpu time      0.1020: real time      0.1023
    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  =     -1806.63922909 eV

  energy  without entropy=    -1806.63922909  energy(sigma->0) =    -1806.63922909
 
 d Force = 0.5965036E-01[-0.105E-01, 0.130E+00]  d Energy = 0.5993901E-01-0.289E-03
 d Force = 0.1652007E+00[-0.131E+00, 0.461E+00]  d Ewald  = 0.1651653E+00 0.354E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: 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     3.142289    1.263839
  FORCE total and by dimension   21.890327    2.887887
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.639229  see above
  kinetic energy EKIN   =        16.328763
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.310466 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2273: real time      0.2354
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135947.22 KBytes
  max/ min on nodes  :       7061.84       4296.23

    ORTHCH:  cpu time      0.2270: real time      0.2284
     LOOP+:  cpu time      8.7641: real time      8.8467


--------------------------------------- Iteration    722(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7502: real time      2.7694
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8750: real time      2.8950

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7295691E-01  (-0.3016292E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9960756 magnetization 

  free energy =  -0.180671214637E+04  energy without entropy=  -0.180671214637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0819
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0842: real time      1.0916
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5171: real time      1.5272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1958593E-02  (-0.2037312E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9967704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7091
  0.7091

  free energy =  -0.180671410496E+04  energy without entropy=  -0.180671410496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2332
  RMM-DIIS:  cpu time      1.2092: real time      1.2194
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6222: real time      1.6359

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5401013E-03  (-0.5337037E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9971508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506  0.6506

  free energy =  -0.180671464506E+04  energy without entropy=  -0.180671464506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      0.8726: real time      0.8787
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2327: real time      1.2410

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3979352E-04  (-0.5307289E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -31.9971508 magnetization 

  free energy =  -0.180671468486E+04  energy without entropy=  -0.180671468486E+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      0.5827: real time      0.5913
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1806.71468486 eV

  energy  without entropy=    -1806.71468486  energy(sigma->0) =    -1806.71468486
 
 d Force = 0.7515281E-01[ 0.424E-02, 0.146E+00]  d Energy = 0.7545577E-01-0.303E-03
 d Force = 0.1813521E+00[-0.120E+00, 0.482E+00]  d Ewald  = 0.1813462E+00 0.586E-05


--------------------------------------------------------------------------------------------------------


    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     3.022316    1.259020
  FORCE total and by dimension   21.806859    2.753233
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.714685  see above
  kinetic energy EKIN   =        16.403684
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.311001 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1948: real time      0.2019
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.71 KBytes
  max/ min on nodes  :       7059.62       4296.98

    ORTHCH:  cpu time      0.2275: real time      0.2289
     LOOP+:  cpu time      8.5967: real time      8.6732


--------------------------------------- Iteration    723(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7848: real time      2.8039
       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      2.9083: real time      2.9283

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.8466858E-01  (-0.3474003E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9943985 magnetization 

  free energy =  -0.180679931364E+04  energy without entropy=  -0.180679931364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0853
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0864: real time      1.0967
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5214: real time      1.5343

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2002013E-02  (-0.2090689E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9948989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.180680131566E+04  energy without entropy=  -0.180680131566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2344: real time      0.2386
  RMM-DIIS:  cpu time      1.2048: real time      1.2136
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6211: real time      1.6350

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4960550E-03  (-0.4905451E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9951037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.6440  0.6440

  free energy =  -0.180680181171E+04  energy without entropy=  -0.180680181171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      0.8774: real time      0.8839
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2376: real time      1.2462

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.3723304E-04  (-0.5518445E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -31.9951037 magnetization 

  free energy =  -0.180680184894E+04  energy without entropy=  -0.180680184894E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5857: real time      0.5889
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1806.80184894 eV

  energy  without entropy=    -1806.80184894  energy(sigma->0) =    -1806.80184894
 
 d Force = 0.8684783E-01[ 0.148E-01, 0.159E+00]  d Energy = 0.8716409E-01-0.316E-03
 d Force = 0.1791949E+00[-0.128E+00, 0.486E+00]  d Ewald  = 0.1792142E+00-0.193E-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     2.966542    1.252902
  FORCE total and by dimension   21.700891    2.603045
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.801849  see above
  kinetic energy EKIN   =        16.490249
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.311600 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1956: real time      0.2022
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135949.00 KBytes
  max/ min on nodes  :       7058.16       4299.34

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      8.6409: real time      8.7134


--------------------------------------- Iteration    724(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.9939: real time      3.0168
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1255: real time      3.1493

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.9188451E-01  (-0.2103096E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9918742 magnetization 

  free energy =  -0.180689369622E+04  energy without entropy=  -0.180689369622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0615
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2463: real time      0.2480
  RMM-DIIS:  cpu time      1.0607: real time      1.0679
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4942: real time      1.5042

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1844537E-02  (-0.1940587E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9930522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5392
  0.5392

  free energy =  -0.180689554075E+04  energy without entropy=  -0.180689554075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2371: real time      0.2386
  RMM-DIIS:  cpu time      1.2194: real time      1.2279
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6387: real time      1.6499

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5234600E-03  (-0.5277939E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9937291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622  0.6622

  free energy =  -0.180689606421E+04  energy without entropy=  -0.180689606421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2401: real time      0.2416
  RMM-DIIS:  cpu time      0.8965: real time      0.9029
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2655: real time      1.2742

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.2502424E-04  (-0.5223136E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9937291 magnetization 

  free energy =  -0.180689608924E+04  energy without entropy=  -0.180689608924E+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      0.5849: real time      0.5909
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0504: real time      0.0506
    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  =     -1806.89608924 eV

  energy  without entropy=    -1806.89608924  energy(sigma->0) =    -1806.89608924
 
 d Force = 0.9388030E-01[ 0.206E-01, 0.167E+00]  d Energy = 0.9424029E-01-0.360E-03
 d Force = 0.1592839E+00[-0.153E+00, 0.472E+00]  d Ewald  = 0.1593310E+00-0.471E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     2.952140    1.245982
  FORCE total and by dimension   21.581046    2.451453
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.896089  see above
  kinetic energy EKIN   =        16.583814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.312275 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2304: real time      0.2628
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135947.70 KBytes
  max/ min on nodes  :       7056.38       4302.36

    ORTHCH:  cpu time      0.2429: real time      0.2445
     LOOP+:  cpu time      8.9271: real time      9.0343


--------------------------------------- Iteration    725(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7469: real time      2.7665
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8700: real time      2.8905

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.9384115E-01  (-0.2851392E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9909601 magnetization 

  free energy =  -0.180698990536E+04  energy without entropy=  -0.180698990536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2638: real time      0.2653
  RMM-DIIS:  cpu time      1.0160: real time      1.0236
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4610: real time      1.4711

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1926208E-02  (-0.2065999E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9915281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5773
  0.5773

  free energy =  -0.180699183157E+04  energy without entropy=  -0.180699183157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2028: real time      1.2116
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6114: real time      1.6226

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5276500E-03  (-0.5329792E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9917770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  0.7649  0.7649

  free energy =  -0.180699235922E+04  energy without entropy=  -0.180699235922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.9396: real time      0.9462
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2959: real time      1.3048

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1787982E-04  (-0.5790316E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9917770 magnetization 

  free energy =  -0.180699237710E+04  energy without entropy=  -0.180699237710E+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      0.5878: real time      0.5910
    FORCOR:  cpu time      0.1011: real time      0.1019
    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  =     -1806.99237710 eV

  energy  without entropy=    -1806.99237710  energy(sigma->0) =    -1806.99237710
 
 d Force = 0.9593559E-01[ 0.214E-01, 0.170E+00]  d Energy = 0.9628786E-01-0.352E-03
 d Force = 0.1240022E+00[-0.194E+00, 0.442E+00]  d Ewald  = 0.1240665E+00-0.644E-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     2.997019    1.238943
  FORCE total and by dimension   21.459114    2.441819
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.992377  see above
  kinetic energy EKIN   =        16.679439
  kin. lattice  EKIN_LAT=         0.000000  (temperature  431.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.312939 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2024: real time      0.2094
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135942.60 KBytes
  max/ min on nodes  :       7054.89       4301.67

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.5967: real time      8.6652


--------------------------------------- Iteration    726(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7405: real time      2.7599
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8634: real time      2.8836

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9098108E-01  (-0.3000424E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9886628 magnetization 

  free energy =  -0.180708334030E+04  energy without entropy=  -0.180708334030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0172: real time      1.0243
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1882577E-02  (-0.1988584E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9899491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5890
  0.5890

  free energy =  -0.180708522287E+04  energy without entropy=  -0.180708522287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.2573: real time      1.2661
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6696: real time      1.6809

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4862989E-03  (-0.4865360E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9906839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7449
  0.7449  0.7449

  free energy =  -0.180708570917E+04  energy without entropy=  -0.180708570917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2713: real time      0.2729
  RMM-DIIS:  cpu time      0.9418: real time      0.9489
    ORTHCH:  cpu time      0.0750: real time      0.0754
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3592: real time      1.3688

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.2842177E-04  (-0.5591856E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9906839 magnetization 

  free energy =  -0.180708573759E+04  energy without entropy=  -0.180708573759E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5828: real time      0.5864
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1807.08573759 eV

  energy  without entropy=    -1807.08573759  energy(sigma->0) =    -1807.08573759
 
 d Force = 0.9303392E-01[ 0.173E-01, 0.169E+00]  d Energy = 0.9336050E-01-0.327E-03
 d Force = 0.7806729E-01[-0.244E+00, 0.400E+00]  d Ewald  = 0.7814579E-01-0.785E-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     3.042865    1.231927
  FORCE total and by dimension   21.337594    2.488330
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.085738  see above
  kinetic energy EKIN   =        16.772182
  kin. lattice  EKIN_LAT=         0.000000  (temperature  433.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.313555 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1935: real time      0.2029
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135934.44 KBytes
  max/ min on nodes  :       7051.32       4303.56

    ORTHCH:  cpu time      0.2256: real time      0.2270
     LOOP+:  cpu time      8.6695: real time      8.7657


--------------------------------------- Iteration    727(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.7104: real time      2.7292
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8332: real time      2.8528

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.8346121E-01  (-0.2598746E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9884354 magnetization 

  free energy =  -0.180716917038E+04  energy without entropy=  -0.180716917038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2338: real time      0.2352
  RMM-DIIS:  cpu time      1.0194: real time      1.0269
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4335: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1795276E-02  (-0.1886034E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9891384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540

  free energy =  -0.180717096566E+04  energy without entropy=  -0.180717096566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.2813: real time      1.2942
    ORTHCH:  cpu time      0.0628: real time      0.0632
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0642: real time      0.0645
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7099: real time      1.7254

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4709526E-03  (-0.4681224E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9894817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  0.6723  0.6723

  free energy =  -0.180717143661E+04  energy without entropy=  -0.180717143661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0136: real time      0.0138
    EDDIAG:  cpu time      0.3016: real time      0.3044
  RMM-DIIS:  cpu time      0.9479: real time      0.9549
    ORTHCH:  cpu time      0.0606: real time      0.0609
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.3874: real time      1.3982

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3277439E-04  (-0.5115037E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9894817 magnetization 

  free energy =  -0.180717146939E+04  energy without entropy=  -0.180717146939E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0586: real time      0.0589
    FORLOC:  cpu time      0.0429: real time      0.0430
    FORNL :  cpu time      0.6374: real time      0.6410
    FORCOR:  cpu time      0.1078: real time      0.1083
    FORHAR:  cpu time      0.0544: 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  =     -1807.17146939 eV

  energy  without entropy=    -1807.17146939  energy(sigma->0) =    -1807.17146939
 
 d Force = 0.8546409E-01[ 0.856E-02, 0.162E+00]  d Energy = 0.8573179E-01-0.268E-03
 d Force = 0.2753074E-01[-0.298E+00, 0.353E+00]  d Ewald  = 0.2761888E-01-0.881E-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     3.063236    1.225813
  FORCE total and by dimension   21.231708    2.515734
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.171469  see above
  kinetic energy EKIN   =        16.857408
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.314061 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2012: real time      0.2091
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135934.19 KBytes
  max/ min on nodes  :       7049.94       4305.53

    ORTHCH:  cpu time      0.2372: real time      0.2387
     LOOP+:  cpu time      8.8150: real time      8.8900


--------------------------------------- Iteration    728(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.8244: real time      2.8447
       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      2.9506: real time      2.9718

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7167353E-01  (-0.2745941E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9877868 magnetization 

  free energy =  -0.180724311015E+04  energy without entropy=  -0.180724311015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0972: real time      0.1033
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2847: real time      0.2862
  RMM-DIIS:  cpu time      1.0316: real time      1.0384
    ORTHCH:  cpu time      0.0592: real time      0.0594
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5371: real time      1.5521

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2044831E-02  (-0.2127034E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9887358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092

  free energy =  -0.180724515498E+04  energy without entropy=  -0.180724515498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.2084: real time      1.2170
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6214: real time      1.6326

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5624198E-03  (-0.5600910E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9892193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673  0.6673

  free energy =  -0.180724571740E+04  energy without entropy=  -0.180724571740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      0.9472: real time      0.9535
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3056: real time      1.3140

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.4130795E-04  (-0.5411660E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9892193 magnetization 

  free energy =  -0.180724575871E+04  energy without entropy=  -0.180724575871E+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      0.5863: real time      0.5899
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1807.24575871 eV

  energy  without entropy=    -1807.24575871  energy(sigma->0) =    -1807.24575871
 
 d Force = 0.7397965E-01[-0.380E-02, 0.152E+00]  d Energy = 0.7428932E-01-0.310E-03
 d Force =-0.2007848E-01[-0.347E+00, 0.306E+00]  d Ewald  =-0.1998773E-01-0.908E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0961


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.050729    1.220705
  FORCE total and by dimension   21.143232    2.518109
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.245759  see above
  kinetic energy EKIN   =        16.931215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  438.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.314543 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1863: real time      0.2144
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135951.56 KBytes
  max/ min on nodes  :       7045.73       4306.00

    ORTHCH:  cpu time      0.2249: real time      0.2265
     LOOP+:  cpu time      8.7581: real time      8.8718


--------------------------------------- Iteration    729(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8379: real time      2.8586
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9608: real time      2.9823

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5726917E-01  (-0.3749447E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9879141 magnetization 

  free energy =  -0.180730298656E+04  energy without entropy=  -0.180730298656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0890: real time      0.0896
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2439: real time      0.2455
  RMM-DIIS:  cpu time      1.0240: real time      1.0312
    ORTHCH:  cpu time      0.0570: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4788: real time      1.4894

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2147789E-02  (-0.2239698E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9884273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  0.6766

  free energy =  -0.180730513435E+04  energy without entropy=  -0.180730513435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2342: real time      0.2357
  RMM-DIIS:  cpu time      1.2044: real time      1.2129
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6196: real time      1.6306

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5527854E-03  (-0.5504953E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9885924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6348
  0.6348  0.6348

  free energy =  -0.180730568714E+04  energy without entropy=  -0.180730568714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2357: real time      0.2371
  RMM-DIIS:  cpu time      0.8725: real time      0.8789
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2364: real time      1.2451

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3963994E-04  (-0.5632764E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9885924 magnetization 

  free energy =  -0.180730572678E+04  energy without entropy=  -0.180730572678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.6116: real time      0.6159
    FORCOR:  cpu time      0.1161: real time      0.1167
    FORHAR:  cpu time      0.0598: real time      0.0603
    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  =     -1807.30572678 eV

  energy  without entropy=    -1807.30572678  energy(sigma->0) =    -1807.30572678
 
 d Force = 0.5965200E-01[-0.187E-01, 0.138E+00]  d Energy = 0.5996807E-01-0.316E-03
 d Force =-0.5692317E-01[-0.383E+00, 0.269E+00]  d Ewald  =-0.5683734E-01-0.858E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0853: 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     3.006651    1.216834
  FORCE total and by dimension   21.076188    2.494899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.305727  see above
  kinetic energy EKIN   =        16.990771
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.314956 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2172: real time      0.2245
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135940.46 KBytes
  max/ min on nodes  :       7043.62       4306.48

    ORTHCH:  cpu time      0.2549: real time      0.2565
     LOOP+:  cpu time      8.7644: real time      8.8360


--------------------------------------- Iteration    730(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0653
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      3.0551: real time      3.0779
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1876: real time      3.2114

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4167395E-01  (-0.3350516E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9873768 magnetization 

  free energy =  -0.180734736109E+04  energy without entropy=  -0.180734736109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0894
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2381: real time      0.2396
  RMM-DIIS:  cpu time      1.0365: real time      1.0435
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4868: real time      1.4967

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2040965E-02  (-0.2119744E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9882770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5750
  0.5750

  free energy =  -0.180734940205E+04  energy without entropy=  -0.180734940205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      1.2071: real time      1.2154
    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      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6232: real time      1.6342

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5145172E-03  (-0.5123699E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9887974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6367
  0.6367  0.6367

  free energy =  -0.180734991657E+04  energy without entropy=  -0.180734991657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2337: real time      0.2351
  RMM-DIIS:  cpu time      0.8767: real time      0.8826
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2386: real time      1.2469

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.3651926E-04  (-0.5457216E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9887974 magnetization 

  free energy =  -0.180734995309E+04  energy without entropy=  -0.180734995309E+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      0.5866: real time      0.5899
    FORCOR:  cpu time      0.1016: real time      0.1057
    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  =     -1807.34995309 eV

  energy  without entropy=    -1807.34995309  energy(sigma->0) =    -1807.34995309
 
 d Force = 0.4389758E-01[-0.345E-01, 0.122E+00]  d Energy = 0.4422631E-01-0.329E-03
 d Force =-0.7529563E-01[-0.399E+00, 0.249E+00]  d Ewald  =-0.7521556E-01-0.801E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     2.987104    1.214170
  FORCE total and by dimension   21.030037    2.549675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.349953  see above
  kinetic energy EKIN   =        17.034645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  440.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.315308 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   432.281
 mean temperature <T/S>/<1/S>  :   432.281

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2000: real time      0.2296
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135939.22 KBytes
  max/ min on nodes  :       7044.38       4308.36

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.8947: real time      8.9986


--------------------------------------- Iteration    731(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8832: real time      2.9108
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0069: real time      3.0354

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2561561E-01  (-0.3181061E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9885753 magnetization 

  free energy =  -0.180737553218E+04  energy without entropy=  -0.180737553218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2340: real time      0.2355
  RMM-DIIS:  cpu time      1.0214: real time      1.0281
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4377: real time      1.4473

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2190306E-02  (-0.2307866E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9887237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5469
  0.5469

  free energy =  -0.180737772249E+04  energy without entropy=  -0.180737772249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0734
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2675: real time      0.2691
  RMM-DIIS:  cpu time      1.2130: real time      1.2213
    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      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6767: real time      1.6877

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.6029916E-03  (-0.6062658E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9888701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7006
  0.7006  0.7006

  free energy =  -0.180737832548E+04  energy without entropy=  -0.180737832548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2329: real time      0.2344
  RMM-DIIS:  cpu time      0.9609: real time      0.9671
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3210: real time      1.3294

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) :-0.2757074E-04  (-0.6174936E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9888701 magnetization 

  free energy =  -0.180737835305E+04  energy without entropy=  -0.180737835305E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0390: real time      0.0390
    FORNL :  cpu time      0.5878: real time      0.5910
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1807.37835305 eV

  energy  without entropy=    -1807.37835305  energy(sigma->0) =    -1807.37835305
 
 d Force = 0.2807326E-01[-0.502E-01, 0.106E+00]  d Energy = 0.2839996E-01-0.327E-03
 d Force =-0.6876404E-01[-0.389E+00, 0.251E+00]  d Ewald  =-0.6869391E-01-0.701E-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     3.017237    1.212698
  FORCE total and by dimension   21.004554    2.601078
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.378353  see above
  kinetic energy EKIN   =        17.062765
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.315588 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1952: real time      0.2025
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135938.17 KBytes
  max/ min on nodes  :       7044.98       4312.08

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.7942: real time      8.8689


--------------------------------------- Iteration    732(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8390: real time      2.8580
       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      2.9622: real time      2.9820

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1034385E-01  (-0.3633420E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9885152 magnetization 

  free energy =  -0.180738866933E+04  energy without entropy=  -0.180738866933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0259: real time      1.0333
    ORTHCH:  cpu time      0.0568: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4386: real time      1.4485

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2356255E-02  (-0.2482135E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9892862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5239
  0.5239

  free energy =  -0.180739102558E+04  energy without entropy=  -0.180739102558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.2474: real time      1.2660
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6599: real time      1.6809

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.6753585E-03  (-0.6776910E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9896894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  0.7697  0.7697

  free energy =  -0.180739170094E+04  energy without entropy=  -0.180739170094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.9198: real time      0.9265
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2782: real time      1.2875

 eigenvalue-minimisations  :  1331
 total energy-change (2. order) :-0.3711678E-04  (-0.7035157E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9896894 magnetization 

  free energy =  -0.180739173806E+04  energy without entropy=  -0.180739173806E+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      0.5854: real time      0.5887
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1807.39173806 eV

  energy  without entropy=    -1807.39173806  energy(sigma->0) =    -1807.39173806
 
 d Force = 0.1312308E-01[-0.648E-01, 0.911E-01]  d Energy = 0.1338501E-01-0.262E-03
 d Force =-0.3240349E-01[-0.348E+00, 0.283E+00]  d Ewald  =-0.3233556E-01-0.679E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     3.051769    1.212078
  FORCE total and by dimension   20.993809    2.638693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.391738  see above
  kinetic energy EKIN   =        17.075990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.315748 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1935: real time      0.2008
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135945.12 KBytes
  max/ min on nodes  :       7042.33       4312.72

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6871: real time      8.7648


--------------------------------------- Iteration    733(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8091: real time      2.8292
       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      2.9331: real time      2.9540

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2634704E-02  (-0.3569914E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9902255 magnetization 

  free energy =  -0.180738906624E+04  energy without entropy=  -0.180738906624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2350: real time      0.2366
  RMM-DIIS:  cpu time      1.0487: real time      1.0564
    ORTHCH:  cpu time      0.0567: real time      0.0569
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4650: real time      1.4752

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2170998E-02  (-0.2278173E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9902300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  0.6069

  free energy =  -0.180739123724E+04  energy without entropy=  -0.180739123724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.2554: real time      1.2645
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6650: real time      1.6767

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.6124701E-03  (-0.6082088E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9901440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7176
  0.7176  0.7176

  free energy =  -0.180739184971E+04  energy without entropy=  -0.180739184971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2319
  RMM-DIIS:  cpu time      0.8849: real time      0.8915
    ORTHCH:  cpu time      0.0562: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2429: real time      1.2535

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.3695639E-04  (-0.6239500E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9901440 magnetization 

  free energy =  -0.180739188666E+04  energy without entropy=  -0.180739188666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6478: real time      0.6524
    FORCOR:  cpu time      0.1141: real time      0.1146
    FORHAR:  cpu time      0.0582: real time      0.0584
    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  =     -1807.39188666 eV

  energy  without entropy=    -1807.39188666  energy(sigma->0) =    -1807.39188666
 
 d Force =-0.9308968E-04[-0.774E-01, 0.772E-01]  d Energy = 0.1486037E-03-0.242E-03
 d Force = 0.3632986E-01[-0.274E+00, 0.347E+00]  d Ewald  = 0.3639845E-01-0.686E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0827: 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     3.090091    1.211847
  FORCE total and by dimension   20.989812    2.676139
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.391887  see above
  kinetic energy EKIN   =        17.076036
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.315851 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2133: real time      0.2209
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135943.47 KBytes
  max/ min on nodes  :       7039.77       4312.68

    ORTHCH:  cpu time      0.2516: real time      0.2531
     LOOP+:  cpu time      8.7958: real time      8.8693


--------------------------------------- Iteration    734(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0131: real time      0.0131
     EDDAV:  cpu time      3.0456: real time      3.0726
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0630: real time      0.0634
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1859: real time      3.2140

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1305560E-01  (-0.3020250E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9908804 magnetization 

  free energy =  -0.180737879411E+04  energy without entropy=  -0.180737879411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0651
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2680: real time      0.2702
  RMM-DIIS:  cpu time      1.1829: real time      1.1957
    ORTHCH:  cpu time      0.0620: real time      0.0624
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0598: real time      0.0602
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6524: real time      1.6692

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1967330E-02  (-0.2029564E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9911935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6718
  0.6718

  free energy =  -0.180738076144E+04  energy without entropy=  -0.180738076144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2594: real time      0.2611
  RMM-DIIS:  cpu time      1.8603: real time      1.8722
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.3128: real time      2.3276

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5194470E-03  (-0.5153894E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9913140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6760
  0.6760  0.6760

  free energy =  -0.180738128088E+04  energy without entropy=  -0.180738128088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2435: real time      0.2453
  RMM-DIIS:  cpu time      0.9565: real time      0.9650
    ORTHCH:  cpu time      0.0622: real time      0.0625
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3363: real time      1.3476

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4234772E-04  (-0.5274398E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9913140 magnetization 

  free energy =  -0.180738132323E+04  energy without entropy=  -0.180738132323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0627: real time      0.0631
    FORLOC:  cpu time      0.0455: real time      0.0459
    FORNL :  cpu time      0.7383: real time      0.7437
    FORCOR:  cpu time      0.1162: real time      0.1172
    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  =     -1807.38132323 eV

  energy  without entropy=    -1807.38132323  energy(sigma->0) =    -1807.38132323
 
 d Force =-0.1086167E-01[-0.875E-01, 0.657E-01]  d Energy =-0.1056343E-01-0.298E-03
 d Force = 0.1376507E+00[-0.168E+00, 0.443E+00]  d Ewald  = 0.1377192E+00-0.685E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0832: 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     3.129213    1.211964
  FORCE total and by dimension   20.991836    2.773820
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.381323  see above
  kinetic energy EKIN   =        17.065334
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.315989 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2162: real time      0.2241
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135947.64 KBytes
  max/ min on nodes  :       7038.48       4313.48

    ORTHCH:  cpu time      0.2711: real time      0.2731
     LOOP+:  cpu time     10.1134: real time     10.2070


--------------------------------------- Iteration    735(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0645
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      2.9953: real time      3.0184
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1306: real time      3.1547

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2122144E-01  (-0.3057199E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9924997 magnetization 

  free energy =  -0.180736005944E+04  energy without entropy=  -0.180736005944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   2)  ---------------------------------------


    POTLOK:  cpu time      1.2836: real time      1.2870
    SETDIJ:  cpu time      0.0145: real time      0.0146
    EDDIAG:  cpu time      0.2644: real time      0.2666
  RMM-DIIS:  cpu time      1.1395: real time      1.1479
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0589: real time      0.0593
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8237: real time      2.8385

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1955861E-02  (-0.2045918E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9923881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  0.7976

  free energy =  -0.180736201530E+04  energy without entropy=  -0.180736201530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2519: real time      0.2536
  RMM-DIIS:  cpu time      1.2811: real time      1.2902
    ORTHCH:  cpu time      0.0583: real time      0.0586
       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      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7242: real time      1.7362

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5216930E-03  (-0.5136056E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9922578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7355
  0.7355  0.7355

  free energy =  -0.180736253700E+04  energy without entropy=  -0.180736253700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2380: real time      0.2396
  RMM-DIIS:  cpu time      0.8848: real time      0.8916
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2536: real time      1.2628

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.4016610E-04  (-0.5124147E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9922578 magnetization 

  free energy =  -0.180736257716E+04  energy without entropy=  -0.180736257716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5992: real time      0.6025
    FORCOR:  cpu time      0.1016: real time      0.1019
    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  =     -1807.36257716 eV

  energy  without entropy=    -1807.36257716  energy(sigma->0) =    -1807.36257716
 
 d Force =-0.1895159E-01[-0.949E-01, 0.570E-01]  d Energy =-0.1874607E-01-0.206E-03
 d Force = 0.2688205E+00[-0.329E-01, 0.571E+00]  d Ewald  = 0.2688991E+00-0.786E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.1028


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.169696    1.212454
  FORCE total and by dimension   21.000318    2.865662
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.362577  see above
  kinetic energy EKIN   =        17.046549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.316028 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1875: real time      0.2156
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135944.98 KBytes
  max/ min on nodes  :       7038.81       4313.80

    ORTHCH:  cpu time      0.2271: real time      0.2284
     LOOP+:  cpu time     10.3385: real time     10.4819


--------------------------------------- Iteration    736(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.7264: real time      2.7451
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8510: real time      2.8707

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2680918E-01  (-0.2893206E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9933463 magnetization 

  free energy =  -0.180733572781E+04  energy without entropy=  -0.180733572781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      1.0273: real time      1.0341
    ORTHCH:  cpu time      0.0594: real time      0.0597
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4451: real time      1.4547

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2026501E-02  (-0.2090080E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9935486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.6771

  free energy =  -0.180733775432E+04  energy without entropy=  -0.180733775432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.3290: real time      1.3402
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7420: real time      1.7559

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5514768E-03  (-0.5475793E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9936728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243  0.6243

  free energy =  -0.180733830579E+04  energy without entropy=  -0.180733830579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      0.8678: real time      0.8739
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2293: real time      1.2378

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.4491048E-04  (-0.5360240E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9936728 magnetization 

  free energy =  -0.180733835070E+04  energy without entropy=  -0.180733835070E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5803: real time      0.5893
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1807.33835070 eV

  energy  without entropy=    -1807.33835070  energy(sigma->0) =    -1807.33835070
 
 d Force =-0.2451827E-01[-0.999E-01, 0.509E-01]  d Energy =-0.2422646E-01-0.292E-03
 d Force = 0.4250578E+00[ 0.126E+00, 0.724E+00]  d Ewald  = 0.4251552E+00-0.975E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     3.210268    1.212588
  FORCE total and by dimension   21.002636    2.951104
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.338351  see above
  kinetic energy EKIN   =        17.022181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  440.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.316170 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1880: real time      0.2165
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135947.06 KBytes
  max/ min on nodes  :       7037.16       4312.43

    ORTHCH:  cpu time      0.2252: real time      0.2268
     LOOP+:  cpu time      8.6339: real time      8.7502


--------------------------------------- Iteration    737(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0580
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7425: real time      2.7620
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8647: real time      2.8852

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2997260E-01  (-0.3054529E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9949644 magnetization 

  free energy =  -0.180730833319E+04  energy without entropy=  -0.180730833319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0195: real time      1.0270
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1863754E-02  (-0.1917224E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9947576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5095
  0.5095

  free energy =  -0.180731019695E+04  energy without entropy=  -0.180731019695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2496: real time      1.2584
    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      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6581: real time      1.6694

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4884907E-03  (-0.4855343E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9946183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5683
  0.5683  0.5683

  free energy =  -0.180731068544E+04  energy without entropy=  -0.180731068544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      0.9089: real time      0.9154
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2688: real time      1.2782

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3558940E-04  (-0.4905261E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -31.9946183 magnetization 

  free energy =  -0.180731072103E+04  energy without entropy=  -0.180731072103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0587: real time      0.0591
    FORLOC:  cpu time      0.0427: real time      0.0429
    FORNL :  cpu time      0.6330: real time      0.6364
    FORCOR:  cpu time      0.1066: real time      0.1070
    FORHAR:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.31072103 eV

  energy  without entropy=    -1807.31072103  energy(sigma->0) =    -1807.31072103
 
 d Force =-0.2799482E-01[-0.103E+00, 0.470E-01]  d Energy =-0.2762968E-01-0.365E-03
 d Force = 0.5992279E+00[ 0.302E+00, 0.897E+00]  d Ewald  = 0.5993267E+00-0.988E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0790: 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     3.240610    1.212331
  FORCE total and by dimension   20.998183    3.020500
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.310721  see above
  kinetic energy EKIN   =        16.994305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.316416 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1996: real time      0.2066
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135953.21 KBytes
  max/ min on nodes  :       7039.12       4312.96

    ORTHCH:  cpu time      0.2661: real time      0.2676
     LOOP+:  cpu time      8.6914: real time      8.7620


--------------------------------------- Iteration    738(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8447: real time      2.8641
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9699: real time      2.9902

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3184281E-01  (-0.2559322E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9958665 magnetization 

  free energy =  -0.180727884263E+04  energy without entropy=  -0.180727884263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0181: real time      1.0256
    ORTHCH:  cpu time      0.0577: real time      0.0580
       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      1.4334: real time      1.4433

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1855439E-02  (-0.1940678E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9960613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4670
  0.4670

  free energy =  -0.180728069807E+04  energy without entropy=  -0.180728069807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.3043: real time      1.3128
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.7137: real time      1.7250

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5203556E-03  (-0.5214721E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9961681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  0.7194  0.7194

  free energy =  -0.180728121843E+04  energy without entropy=  -0.180728121843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      0.8751: real time      0.8816
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2333: real time      1.2420

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.2680154E-04  (-0.5339071E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9961681 magnetization 

  free energy =  -0.180728124523E+04  energy without entropy=  -0.180728124523E+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      0.5817: real time      0.5853
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1807.28124523 eV

  energy  without entropy=    -1807.28124523  energy(sigma->0) =    -1807.28124523
 
 d Force =-0.2985983E-01[-0.105E+00, 0.449E-01]  d Energy =-0.2947580E-01-0.384E-03
 d Force = 0.7827503E+00[ 0.484E+00, 0.108E+01]  d Ewald  = 0.7828606E+00-0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.264433    1.211638
  FORCE total and by dimension   20.986187    3.077897
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.281245  see above
  kinetic energy EKIN   =        16.964524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  438.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.316721 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1863: real time      0.2308
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135959.47 KBytes
  max/ min on nodes  :       7039.17       4313.37

    ORTHCH:  cpu time      0.2248: real time      0.2264
     LOOP+:  cpu time      8.6894: real time      8.8102


--------------------------------------- Iteration    739(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8602: real time      2.8802
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9848: real time      3.0056

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3281283E-01  (-0.2977181E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9976907 magnetization 

  free energy =  -0.180724840559E+04  energy without entropy=  -0.180724840559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0168: real time      1.0241
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4299: real time      1.4398

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1957515E-02  (-0.2055364E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9975027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5228
  0.5228

  free energy =  -0.180725036311E+04  energy without entropy=  -0.180725036311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   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      0.2354
  RMM-DIIS:  cpu time      1.2089: real time      1.2184
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6363

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5194756E-03  (-0.5176096E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9972857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  0.7647  0.7647

  free energy =  -0.180725088258E+04  energy without entropy=  -0.180725088258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   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      0.2324
  RMM-DIIS:  cpu time      0.9298: real time      0.9367
    ORTHCH:  cpu time      0.0609: real time      0.0616
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2935: real time      1.3031

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.2486711E-04  (-0.5636027E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9972857 magnetization 

  free energy =  -0.180725090745E+04  energy without entropy=  -0.180725090745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0624: real time      0.0628
    FORLOC:  cpu time      0.0451: real time      0.0453
    FORNL :  cpu time      0.6789: real time      0.6834
    FORCOR:  cpu time      0.1132: real time      0.1137
    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  =     -1807.25090745 eV

  energy  without entropy=    -1807.25090745  energy(sigma->0) =    -1807.25090745
 
 d Force =-0.3069529E-01[-0.105E+00, 0.439E-01]  d Energy =-0.3033778E-01-0.358E-03
 d Force = 0.9661648E+00[ 0.665E+00, 0.127E+01]  d Ewald  = 0.9662970E+00-0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1093: 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     3.273944    1.210655
  FORCE total and by dimension   20.969167    3.116530
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.250907  see above
  kinetic energy EKIN   =        16.933867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  438.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.317041 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2077: real time      0.2233
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135962.65 KBytes
  max/ min on nodes  :       7040.03       4314.14

    ORTHCH:  cpu time      0.2491: real time      0.2506
     LOOP+:  cpu time      8.8872: real time      8.9667


--------------------------------------- Iteration    740(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      2.9534: real time      2.9741
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0835: real time      3.1050

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3342110E-01  (-0.1957513E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9985993 magnetization 

  free energy =  -0.180721746149E+04  energy without entropy=  -0.180721746149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0643
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2377: real time      0.2392
  RMM-DIIS:  cpu time      1.0306: real time      1.0377
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4540: real time      1.4652

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1828709E-02  (-0.1886779E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9988729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5397
  0.5397

  free energy =  -0.180721929020E+04  energy without entropy=  -0.180721929020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.2202: real time      1.2287
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.6339: real time      1.6450

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5348371E-03  (-0.5355829E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9989699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308  0.6308

  free energy =  -0.180721982503E+04  energy without entropy=  -0.180721982503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      0.8685: real time      0.8747
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2294: real time      1.2379

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3528495E-04  (-0.5072086E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9989699 magnetization 

  free energy =  -0.180721986032E+04  energy without entropy=  -0.180721986032E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5830: real time      0.5863
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0617: real time      0.0621
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.21986032 eV

  energy  without entropy=    -1807.21986032  energy(sigma->0) =    -1807.21986032
 
 d Force =-0.3146172E-01[-0.106E+00, 0.435E-01]  d Energy =-0.3104713E-01-0.415E-03
 d Force = 0.1140064E+01[ 0.834E+00, 0.145E+01]  d Ewald  = 0.1140204E+01-0.140E-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     3.272704    1.209451
  FORCE total and by dimension   20.948309    3.140324
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.219860  see above
  kinetic energy EKIN   =        16.902405
  kin. lattice  EKIN_LAT=         0.000000  (temperature  437.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.317455 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   440.229
 mean temperature <T/S>/<1/S>  :   440.229

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2300: real time      0.2418
    FEWALD:  cpu time      0.0270: real time      0.0271

 real space projection operators:
  total allocation   :     135972.49 KBytes
  max/ min on nodes  :       7038.81       4316.62

    ORTHCH:  cpu time      0.2285: real time      0.2298
     LOOP+:  cpu time      8.8240: real time      8.8992


--------------------------------------- Iteration    741(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7285: real time      2.7472
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8533: real time      2.8728

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3503090E-01  (-0.3012191E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0004370 magnetization 

  free energy =  -0.180718479413E+04  energy without entropy=  -0.180718479413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.0274: real time      1.0345
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0926: real time      0.0932
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4847: real time      1.4948

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1910665E-02  (-0.1995974E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0005201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  0.7719

  free energy =  -0.180718670479E+04  energy without entropy=  -0.180718670479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0704
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      1.2476: real time      1.2586
    ORTHCH:  cpu time      0.0569: real time      0.0573
       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      1.6710: real time      1.6870

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5377185E-03  (-0.5295130E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0004561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7490
  0.7490  0.7490

  free energy =  -0.180718724251E+04  energy without entropy=  -0.180718724251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0857
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2353: real time      0.2369
  RMM-DIIS:  cpu time      0.8627: real time      0.8689
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2308: real time      1.2606

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3833076E-04  (-0.5095788E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0004561 magnetization 

  free energy =  -0.180718728084E+04  energy without entropy=  -0.180718728084E+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      0.5874: real time      0.5907
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1807.18728084 eV

  energy  without entropy=    -1807.18728084  energy(sigma->0) =    -1807.18728084
 
 d Force =-0.3298152E-01[-0.108E+00, 0.424E-01]  d Energy =-0.3257948E-01-0.402E-03
 d Force = 0.1295924E+01[ 0.984E+00, 0.161E+01]  d Ewald  = 0.1296074E+01-0.150E-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     3.250914    1.208249
  FORCE total and by dimension   20.927493    3.140068
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.187281  see above
  kinetic energy EKIN   =        16.869395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.317886 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1944: real time      0.2019
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135972.16 KBytes
  max/ min on nodes  :       7036.83       4314.29

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5908: real time      8.6835


--------------------------------------- Iteration    742(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7675: real time      2.7866
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8909: real time      2.9110

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.3789416E-01  (-0.3705334E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0018836 magnetization 

  free energy =  -0.180714934835E+04  energy without entropy=  -0.180714934835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0889
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2335: real time      0.2351
  RMM-DIIS:  cpu time      1.0632: real time      1.0704
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5049: real time      1.5149

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1981171E-02  (-0.2089552E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0021703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  0.7985

  free energy =  -0.180715132952E+04  energy without entropy=  -0.180715132952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      1.2051: real time      1.2142
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6195: real time      1.6313

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5057434E-03  (-0.4973766E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0022293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6970
  0.6970  0.6970

  free energy =  -0.180715183526E+04  energy without entropy=  -0.180715183526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      0.8639: real time      0.8700
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2293: real time      1.2377

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.4421763E-04  (-0.5453711E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0022293 magnetization 

  free energy =  -0.180715187948E+04  energy without entropy=  -0.180715187948E+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      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0495: 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  =     -1807.15187948 eV

  energy  without entropy=    -1807.15187948  energy(sigma->0) =    -1807.15187948
 
 d Force =-0.3572822E-01[-0.112E+00, 0.403E-01]  d Energy =-0.3540136E-01-0.327E-03
 d Force = 0.1426558E+01[ 0.111E+01, 0.175E+01]  d Ewald  = 0.1426706E+01-0.148E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     3.211976    1.207810
  FORCE total and by dimension   20.919887    3.119708
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.151879  see above
  kinetic energy EKIN   =        16.833630
  kin. lattice  EKIN_LAT=         0.000000  (temperature  435.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.318250 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1870: real time      0.2351
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135967.08 KBytes
  max/ min on nodes  :       7038.17       4314.53

    ORTHCH:  cpu time      0.2252: real time      0.2267
     LOOP+:  cpu time      8.5831: real time      8.7028


--------------------------------------- Iteration    743(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9833: real time      3.0063
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0572: real time      0.0574
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1130: real time      3.1370

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4210981E-01  (-0.2705792E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0039262 magnetization 

  free energy =  -0.180710972546E+04  energy without entropy=  -0.180710972546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0922
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2464: real time      0.2480
  RMM-DIIS:  cpu time      1.1242: real time      1.1327
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0532: real time      0.0537
    MIXING:  cpu time      0.0011: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      1.5876: real time      1.6127

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1861202E-02  (-0.1909540E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0040970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5915
  0.5915

  free energy =  -0.180711158666E+04  energy without entropy=  -0.180711158666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.2328: real time      1.2412
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6505: real time      1.6615

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5009364E-03  (-0.4983282E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0041500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5179
  0.5179  0.5179

  free energy =  -0.180711208760E+04  energy without entropy=  -0.180711208760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0805
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      0.8556: real time      0.8615
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2372: real time      1.2454

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3955631E-04  (-0.4704335E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0041500 magnetization 

  free energy =  -0.180711212715E+04  energy without entropy=  -0.180711212715E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5874: real time      0.5907
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1807.11212715 eV

  energy  without entropy=    -1807.11212715  energy(sigma->0) =    -1807.11212715
 
 d Force =-0.4012222E-01[-0.117E+00, 0.366E-01]  d Energy =-0.3975233E-01-0.370E-03
 d Force = 0.1526734E+01[ 0.120E+01, 0.185E+01]  d Ewald  = 0.1526876E+01-0.142E-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     3.147521    1.208199
  FORCE total and by dimension   20.926619    3.070908
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.112127  see above
  kinetic energy EKIN   =        16.793476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  434.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.318651 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1934: real time      0.2009
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135973.61 KBytes
  max/ min on nodes  :       7037.80       4313.49

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.9400: real time      9.0430


--------------------------------------- Iteration    744(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7357: real time      2.7551
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8601: real time      2.8803

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4819569E-01  (-0.3309371E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0058148 magnetization 

  free energy =  -0.180706389191E+04  energy without entropy=  -0.180706389191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0253: real time      0.0254
    EDDIAG:  cpu time      0.2833: real time      0.2850
  RMM-DIIS:  cpu time      1.0260: real time      1.0334
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5054: real time      1.5157

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2131617E-02  (-0.2210522E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0061968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4792
  0.4792

  free energy =  -0.180706602352E+04  energy without entropy=  -0.180706602352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      1.2082: real time      1.2168
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6211: real time      1.6323

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5819345E-03  (-0.5799749E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0063537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  0.6687  0.6687

  free energy =  -0.180706660546E+04  energy without entropy=  -0.180706660546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      0.9196: real time      0.9261
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2782: real time      1.2871

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.3181036E-04  (-0.5923503E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0063537 magnetization 

  free energy =  -0.180706663727E+04  energy without entropy=  -0.180706663727E+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      0.5829: real time      0.5897
    FORCOR:  cpu time      0.1000: real time      0.1126
    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  =     -1807.06663727 eV

  energy  without entropy=    -1807.06663727  energy(sigma->0) =    -1807.06663727
 
 d Force =-0.4597137E-01[-0.123E+00, 0.312E-01]  d Energy =-0.4548988E-01-0.481E-03
 d Force = 0.1593727E+01[ 0.126E+01, 0.193E+01]  d Ewald  = 0.1593860E+01-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     3.064662    1.209903
  FORCE total and by dimension   20.956132    3.001717
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.066637  see above
  kinetic energy EKIN   =        16.747496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  433.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.319141 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1879: real time      0.2171
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135970.88 KBytes
  max/ min on nodes  :       7037.62       4313.28

    ORTHCH:  cpu time      0.2428: real time      0.2447
     LOOP+:  cpu time      8.6213: real time      8.7402


--------------------------------------- Iteration    745(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0749
    SETDIJ:  cpu time      0.0133: real time      0.0134
     EDDAV:  cpu time      2.7306: real time      2.7505
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8714: real time      2.8923

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5505597E-01  (-0.3460634E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0078947 magnetization 

  free energy =  -0.180701154948E+04  energy without entropy=  -0.180701154948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2332: real time      0.2352
  RMM-DIIS:  cpu time      1.0511: real time      1.0584
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4665: real time      1.4770

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2099964E-02  (-0.2209360E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0084350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5497
  0.5497

  free energy =  -0.180701364945E+04  energy without entropy=  -0.180701364945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.2047: real time      1.2133
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6167: real time      1.6282

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5470112E-03  (-0.5426743E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0085824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8128
  0.8128  0.8128

  free energy =  -0.180701419646E+04  energy without entropy=  -0.180701419646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      0.8902: real time      0.8970
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2492: real time      1.2583

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.3029010E-04  (-0.6299587E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0085824 magnetization 

  free energy =  -0.180701422675E+04  energy without entropy=  -0.180701422675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0379: real time      0.0382
    FORNL :  cpu time      0.6364: real time      0.6401
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1807.01422675 eV

  energy  without entropy=    -1807.01422675  energy(sigma->0) =    -1807.01422675
 
 d Force =-0.5292041E-01[-0.131E+00, 0.249E-01]  d Energy =-0.5241052E-01-0.510E-03
 d Force = 0.1627098E+01[ 0.128E+01, 0.197E+01]  d Ewald  = 0.1627213E+01-0.115E-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     2.959015    1.213327
  FORCE total and by dimension   21.015443    2.908335
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.014227  see above
  kinetic energy EKIN   =        16.694610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  431.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.319617 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1945: real time      0.2019
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135968.12 KBytes
  max/ min on nodes  :       7037.79       4312.13

    ORTHCH:  cpu time      0.2231: real time      0.2252
     LOOP+:  cpu time      8.6027: real time      8.6743


--------------------------------------- Iteration    746(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7022: real time      2.7211
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8257: real time      2.8457

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6234698E-01  (-0.3092321E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0104085 magnetization 

  free energy =  -0.180695184948E+04  energy without entropy=  -0.180695184948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2318: real time      0.2337
  RMM-DIIS:  cpu time      1.0211: real time      1.0282
    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      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1977349E-02  (-0.2063979E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0109454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5870
  0.5870

  free energy =  -0.180695382683E+04  energy without entropy=  -0.180695382683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      1.2296: real time      1.2412
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0489: real time      0.0551
    MIXING:  cpu time      0.0010: real time      0.0309
    --------------------------------------------
      LOOP:  cpu time      1.6427: real time      1.6927

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5005163E-03  (-0.5018950E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0111845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7093
  0.7093  0.7093

  free energy =  -0.180695432735E+04  energy without entropy=  -0.180695432735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2359: real time      0.2376
  RMM-DIIS:  cpu time      0.9504: real time      0.9569
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3127: real time      1.3218

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.2836068E-04  (-0.5414189E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0111845 magnetization 

  free energy =  -0.180695435571E+04  energy without entropy=  -0.180695435571E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6335: real time      0.6377
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1806.95435571 eV

  energy  without entropy=    -1806.95435571  energy(sigma->0) =    -1806.95435571
 
 d Force =-0.6024902E-01[-0.138E+00, 0.176E-01]  d Energy =-0.5987104E-01-0.378E-03
 d Force = 0.1628807E+01[ 0.128E+01, 0.198E+01]  d Ewald  = 0.1628911E+01-0.103E-03


--------------------------------------------------------------------------------------------------------


    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     2.998999    1.218520
  FORCE total and by dimension   21.105393    2.794045
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.954356  see above
  kinetic energy EKIN   =        16.634447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.319908 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1939: real time      0.2011
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135968.60 KBytes
  max/ min on nodes  :       7038.77       4308.81

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.6089: real time      8.7161


--------------------------------------- Iteration    747(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.6888: real time      2.7081
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8111: real time      2.8312

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6923964E-01  (-0.2850672E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0133080 magnetization 

  free energy =  -0.180688508771E+04  energy without entropy=  -0.180688508771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0614
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0154: real time      1.0231
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4279: real time      1.4390

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2059837E-02  (-0.2121890E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0137164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7149
  0.7149

  free energy =  -0.180688714755E+04  energy without entropy=  -0.180688714755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.2436: real time      1.2535
    ORTHCH:  cpu time      0.0620: real time      0.0624
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0632: real time      0.0636
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6688: real time      1.6814

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5750312E-03  (-0.5713986E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0139883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629  0.6629

  free energy =  -0.180688772258E+04  energy without entropy=  -0.180688772258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0633
    SETDIJ:  cpu time      0.0145: real time      0.0145
    EDDIAG:  cpu time      0.2664: real time      0.2684
  RMM-DIIS:  cpu time      0.9733: real time      0.9810
    ORTHCH:  cpu time      0.0604: real time      0.0609
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3778: real time      1.3885

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.4502755E-04  (-0.5497667E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0139883 magnetization 

  free energy =  -0.180688776761E+04  energy without entropy=  -0.180688776761E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0582: real time      0.0585
    FORLOC:  cpu time      0.0427: real time      0.0428
    FORNL :  cpu time      0.6312: real time      0.6358
    FORCOR:  cpu time      0.1071: real time      0.1076
    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  =     -1806.88776761 eV

  energy  without entropy=    -1806.88776761  energy(sigma->0) =    -1806.88776761
 
 d Force =-0.6700395E-01[-0.145E+00, 0.109E-01]  d Energy =-0.6658810E-01-0.416E-03
 d Force = 0.1602652E+01[ 0.125E+01, 0.196E+01]  d Ewald  = 0.1602723E+01-0.711E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.1020


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.050297    1.225472
  FORCE total and by dimension   21.225803    2.816109
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.887768  see above
  kinetic energy EKIN   =        16.567588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.320179 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1932: real time      0.2225
    FEWALD:  cpu time      0.0085: real time      0.0086

 real space projection operators:
  total allocation   :     135972.55 KBytes
  max/ min on nodes  :       7038.08       4310.42

    ORTHCH:  cpu time      0.2355: real time      0.2368
     LOOP+:  cpu time      8.7201: real time      8.8364


--------------------------------------- Iteration    748(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7431: real time      2.7619
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0123: real time      0.0123
    --------------------------------------------
      LOOP:  cpu time      2.8796: real time      2.8994

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.7444166E-01  (-0.2827184E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0165423 magnetization 

  free energy =  -0.180681328092E+04  energy without entropy=  -0.180681328092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0871
    SETDIJ:  cpu time      0.0121: real time      0.0125
    EDDIAG:  cpu time      0.2435: real time      0.2451
  RMM-DIIS:  cpu time      1.0609: real time      1.0686
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5105: real time      1.5227

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1983872E-02  (-0.2083738E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0168187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7130
  0.7130

  free energy =  -0.180681526479E+04  energy without entropy=  -0.180681526479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0586
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.4005: real time      1.4098
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0260: real time      0.0261
    CHARGE:  cpu time      0.8089: real time      0.8119
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.5950: real time      2.6096

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5213510E-03  (-0.5213842E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0169363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5732
  0.5732  0.5732

  free energy =  -0.180681578614E+04  energy without entropy=  -0.180681578614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0645: real time      0.0698
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2644: real time      0.2663
  RMM-DIIS:  cpu time      0.9624: real time      0.9692
    ORTHCH:  cpu time      0.0602: real time      0.0605
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3664: real time      1.3806

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4061854E-04  (-0.5319570E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0169363 magnetization 

  free energy =  -0.180681582676E+04  energy without entropy=  -0.180681582676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0587: real time      0.0591
    FORLOC:  cpu time      0.0427: real time      0.0429
    FORNL :  cpu time      0.6302: real time      0.6339
    FORCOR:  cpu time      0.1064: real time      0.1069
    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  =     -1806.81582676 eV

  energy  without entropy=    -1806.81582676  energy(sigma->0) =    -1806.81582676
 
 d Force =-0.7237390E-01[-0.150E+00, 0.524E-02]  d Energy =-0.7194085E-01-0.433E-03
 d Force = 0.1553648E+01[ 0.119E+01, 0.192E+01]  d Ewald  = 0.1553700E+01-0.522E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0794: 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     3.148433    1.233981
  FORCE total and by dimension   21.373181    2.829173
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.815827  see above
  kinetic energy EKIN   =        16.495415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.320412 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2002: real time      0.2070
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135972.63 KBytes
  max/ min on nodes  :       7038.77       4310.13

    ORTHCH:  cpu time      0.2348: real time      0.2362
     LOOP+:  cpu time      9.7881: real time      9.8700


--------------------------------------- Iteration    749(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8223: real time      2.8431
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9490: real time      2.9708

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7724044E-01  (-0.3480190E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0198218 magnetization 

  free energy =  -0.180673854570E+04  energy without entropy=  -0.180673854570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0832
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0215: real time      1.0289
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4565: real time      1.4666

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1972237E-02  (-0.2045987E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0199980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6051
  0.6051

  free energy =  -0.180674051794E+04  energy without entropy=  -0.180674051794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0632
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2334: real time      0.2350
  RMM-DIIS:  cpu time      1.2057: real time      1.2142
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6232: real time      1.6345

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4877773E-03  (-0.4863514E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0199977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531  0.6531

  free energy =  -0.180674100571E+04  energy without entropy=  -0.180674100571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8595: real time      0.8658
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2196: real time      1.2284

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3528903E-04  (-0.5233236E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0199977 magnetization 

  free energy =  -0.180674104100E+04  energy without entropy=  -0.180674104100E+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      0.5886: real time      0.5920
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0496: 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  =     -1806.74104100 eV

  energy  without entropy=    -1806.74104100  energy(sigma->0) =    -1806.74104100
 
 d Force =-0.7513222E-01[-0.152E+00, 0.176E-02]  d Energy =-0.7478576E-01-0.346E-03
 d Force = 0.1487672E+01[ 0.112E+01, 0.185E+01]  d Ewald  = 0.1487705E+01-0.329E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: 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     3.475516    1.243725
  FORCE total and by dimension   21.541945    2.815485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.741041  see above
  kinetic energy EKIN   =        16.420526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.320515 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1940: real time      0.2012
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135969.35 KBytes
  max/ min on nodes  :       7037.41       4310.15

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.5959: real time      8.6663


--------------------------------------- Iteration    750(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9086: real time      2.9293
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0506
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0321: real time      3.0539

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7635092E-01  (-0.3106145E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0224438 magnetization 

  free energy =  -0.180666465480E+04  energy without entropy=  -0.180666465480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0216: real time      1.0289
    ORTHCH:  cpu time      0.0580: real time      0.0583
       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      1.4345: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1774182E-02  (-0.1910161E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0229500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  0.6076

  free energy =  -0.180666642898E+04  energy without entropy=  -0.180666642898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.1991: real time      1.2080
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6291: real time      1.6406

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4423447E-03  (-0.4468197E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0232331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  0.7735  0.7735

  free energy =  -0.180666687132E+04  energy without entropy=  -0.180666687132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      0.8629: real time      0.8694
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2243: real time      1.2331

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.1427629E-04  (-0.5125783E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0232331 magnetization 

  free energy =  -0.180666688560E+04  energy without entropy=  -0.180666688560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5805: real time      0.5840
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1806.66688560 eV

  energy  without entropy=    -1806.66688560  energy(sigma->0) =    -1806.66688560
 
 d Force =-0.7451603E-01[-0.151E+00, 0.167E-02]  d Energy =-0.7415540E-01-0.361E-03
 d Force = 0.1410413E+01[ 0.104E+01, 0.178E+01]  d Ewald  = 0.1410428E+01-0.157E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: 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     3.792726    1.253994
  FORCE total and by dimension   21.719806    2.773603
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.666886  see above
  kinetic energy EKIN   =        16.346274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.320612 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   430.549
 mean temperature <T/S>/<1/S>  :   430.549

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1926: real time      0.2477
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135962.62 KBytes
  max/ min on nodes  :       7035.20       4308.07

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.6624: real time      8.7920


--------------------------------------- Iteration    751(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8297: real time      2.8493
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9511: real time      2.9716

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7244965E-01  (-0.2408364E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0255314 magnetization 

  free energy =  -0.180659442168E+04  energy without entropy=  -0.180659442168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2355: real time      0.2371
  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      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4456

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1954342E-02  (-0.2033362E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0260635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5377
  0.5377

  free energy =  -0.180659637602E+04  energy without entropy=  -0.180659637602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0851
    SETDIJ:  cpu time      0.0180: real time      0.0180
    EDDIAG:  cpu time      0.2451: real time      0.2487
  RMM-DIIS:  cpu time      1.2124: real time      1.2216
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6699: real time      1.6841

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5382761E-03  (-0.5442114E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0262705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798  0.6798

  free energy =  -0.180659691429E+04  energy without entropy=  -0.180659691429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2448: real time      0.2466
  RMM-DIIS:  cpu time      0.9002: real time      0.9065
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2725: real time      1.2814

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.2603435E-04  (-0.5279612E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0262705 magnetization 

  free energy =  -0.180659694033E+04  energy without entropy=  -0.180659694033E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5854: real time      0.5887
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.59694033 eV

  energy  without entropy=    -1806.59694033  energy(sigma->0) =    -1806.59694033
 
 d Force =-0.7034206E-01[-0.146E+00, 0.510E-02]  d Energy =-0.6994527E-01-0.397E-03
 d Force = 0.1326794E+01[ 0.960E+00, 0.169E+01]  d Ewald  = 0.1326801E+01-0.703E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     4.075532    1.264222
  FORCE total and by dimension   21.896961    2.931269
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.596940  see above
  kinetic energy EKIN   =        16.276192
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.320748 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1931: real time      0.1996
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135957.85 KBytes
  max/ min on nodes  :       7033.18       4303.44

    ORTHCH:  cpu time      0.2238: real time      0.2254
     LOOP+:  cpu time      8.6734: real time      8.7450


--------------------------------------- Iteration    752(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      2.7790: real time      2.7982
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8996: real time      2.9197

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6444382E-01  (-0.3269000E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0281839 magnetization 

  free energy =  -0.180653247047E+04  energy without entropy=  -0.180653247047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2305: real time      0.2322
  RMM-DIIS:  cpu time      1.0162: real time      1.0234
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4295: real time      1.4394

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1971736E-02  (-0.2055207E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0289159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5896
  0.5896

  free energy =  -0.180653444221E+04  energy without entropy=  -0.180653444221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2585: real time      1.2682
    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      0.0515
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6715: real time      1.6836

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5070788E-03  (-0.5072055E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0293898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.6881  0.6881

  free energy =  -0.180653494929E+04  energy without entropy=  -0.180653494929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2310
  RMM-DIIS:  cpu time      0.8813: real time      0.8881
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2383: real time      1.2479

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2898554E-04  (-0.5498691E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0293898 magnetization 

  free energy =  -0.180653497827E+04  energy without entropy=  -0.180653497827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0403: real time      0.0404
    FORNL :  cpu time      0.6673: real time      0.6720
    FORCOR:  cpu time      0.1118: real time      0.1170
    FORHAR:  cpu time      0.0582: 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  =     -1806.53497827 eV

  energy  without entropy=    -1806.53497827  energy(sigma->0) =    -1806.53497827
 
 d Force =-0.6233568E-01[-0.137E+00, 0.121E-01]  d Energy =-0.6196205E-01-0.374E-03
 d Force = 0.1240403E+01[ 0.874E+00, 0.161E+01]  d Ewald  = 0.1240404E+01-0.980E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0814: 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     4.300558    1.273651
  FORCE total and by dimension   22.060280    3.194647
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.534978  see above
  kinetic energy EKIN   =        16.214085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.320894 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2031: real time      0.2337
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135952.44 KBytes
  max/ min on nodes  :       7030.80       4302.69

    ORTHCH:  cpu time      0.2489: real time      0.2505
     LOOP+:  cpu time      8.7359: real time      8.8422


--------------------------------------- Iteration    753(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time      2.9383: real time      2.9589
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0682: real time      3.0898

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5268636E-01  (-0.2468065E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0310156 magnetization 

  free energy =  -0.180648226292E+04  energy without entropy=  -0.180648226292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2353: real time      0.2369
  RMM-DIIS:  cpu time      1.0573: real time      1.0650
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4754: real time      1.4857

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1803241E-02  (-0.1902362E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0316528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399

  free energy =  -0.180648406616E+04  energy without entropy=  -0.180648406616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2859: real time      1.2951
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6981: real time      1.7101

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5205886E-03  (-0.5244003E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0320064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398  0.6398

  free energy =  -0.180648458675E+04  energy without entropy=  -0.180648458675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2355: real time      0.2370
  RMM-DIIS:  cpu time      0.8582: real time      0.8643
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2231: real time      1.2315

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2793269E-04  (-0.4882696E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0320064 magnetization 

  free energy =  -0.180648461469E+04  energy without entropy=  -0.180648461469E+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      0.5900: real time      0.5933
    FORCOR:  cpu time      0.1015: real time      0.1020
    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  =     -1806.48461469 eV

  energy  without entropy=    -1806.48461469  energy(sigma->0) =    -1806.48461469
 
 d Force =-0.5069791E-01[-0.124E+00, 0.229E-01]  d Energy =-0.5036359E-01-0.334E-03
 d Force = 0.1153189E+01[ 0.787E+00, 0.152E+01]  d Ewald  = 0.1153187E+01 0.234E-05


--------------------------------------------------------------------------------------------------------


    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     4.452274    1.281327
  FORCE total and by dimension   22.193238    3.366987
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.484615  see above
  kinetic energy EKIN   =        16.163543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.321072 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1969: real time      0.2030
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135955.62 KBytes
  max/ min on nodes  :       7028.82       4302.18

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.8239: real time      8.8931


--------------------------------------- Iteration    754(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7418: real time      2.7607
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8663: real time      2.8860

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3875283E-01  (-0.3537459E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0336584 magnetization 

  free energy =  -0.180644583392E+04  energy without entropy=  -0.180644583392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0610
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2364: real time      0.2379
  RMM-DIIS:  cpu time      1.0230: real time      1.0300
    ORTHCH:  cpu time      0.0756: real time      0.0760
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0559: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4648: real time      1.4761

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1867371E-02  (-0.1976500E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0342527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6751
  0.6751

  free energy =  -0.180644770129E+04  energy without entropy=  -0.180644770129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2030: real time      1.2115
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6186: real time      1.6296

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4885168E-03  (-0.4886366E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0346251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6211
  0.6211  0.6211

  free energy =  -0.180644818981E+04  energy without entropy=  -0.180644818981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.8673: real time      0.8733
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2261: real time      1.2343

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3092997E-04  (-0.5037443E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0346251 magnetization 

  free energy =  -0.180644822074E+04  energy without entropy=  -0.180644822074E+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      0.5816: real time      0.5849
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1806.44822074 eV

  energy  without entropy=    -1806.44822074  energy(sigma->0) =    -1806.44822074
 
 d Force =-0.3665720E-01[-0.110E+00, 0.366E-01]  d Energy =-0.3639395E-01-0.263E-03
 d Force = 0.1065293E+01[ 0.699E+00, 0.143E+01]  d Ewald  = 0.1065292E+01 0.122E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     4.518398    1.286876
  FORCE total and by dimension   22.289348    3.436363
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.448221  see above
  kinetic energy EKIN   =        16.126955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.321265 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1942: real time      0.2021
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135943.30 KBytes
  max/ min on nodes  :       7026.80       4299.43

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      8.5227: real time      8.5960


--------------------------------------- Iteration    755(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8830: real time      2.9028
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0063: real time      3.0269

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2328452E-01  (-0.2654581E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0360722 magnetization 

  free energy =  -0.180642490529E+04  energy without entropy=  -0.180642490529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.0170: real time      1.0241
    ORTHCH:  cpu time      0.0578: real time      0.0581
       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      1.4309: real time      1.4408

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1644455E-02  (-0.1785984E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0364824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  0.6578

  free energy =  -0.180642654974E+04  energy without entropy=  -0.180642654974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.2594: real time      1.2703
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6710: real time      1.6846

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4340073E-03  (-0.4403278E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0365629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878  0.6878

  free energy =  -0.180642698375E+04  energy without entropy=  -0.180642698375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0692: real time      0.0728
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      0.8699: real time      0.8760
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2376: real time      1.2493

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.1906861E-04  (-0.4725168E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0365629 magnetization 

  free energy =  -0.180642700282E+04  energy without entropy=  -0.180642700282E+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      0.5852: real time      0.5884
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1806.42700282 eV

  energy  without entropy=    -1806.42700282  energy(sigma->0) =    -1806.42700282
 
 d Force =-0.2149911E-01[-0.946E-01, 0.516E-01]  d Energy =-0.2121792E-01-0.281E-03
 d Force = 0.9755254E+00[ 0.608E+00, 0.134E+01]  d Ewald  = 0.9755191E+00 0.628E-05


--------------------------------------------------------------------------------------------------------


    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     4.488168    1.289943
  FORCE total and by dimension   22.342463    3.395116
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.427003  see above
  kinetic energy EKIN   =        16.105424
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.321579 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1966: real time      0.2033
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.90 KBytes
  max/ min on nodes  :       7022.00       4298.05

    ORTHCH:  cpu time      0.2392: real time      0.2406
     LOOP+:  cpu time      8.7109: real time      8.7845


--------------------------------------- Iteration    756(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0764
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7396: real time      2.7608
       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      2.8795: real time      2.9015

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8787644E-02  (-0.2568573E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0369720 magnetization 

  free energy =  -0.180641819611E+04  energy without entropy=  -0.180641819611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0912: real time      0.0916
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0275: real time      1.0349
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4696: real time      1.4796

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1765297E-02  (-0.1945345E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0379978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744

  free energy =  -0.180641996140E+04  energy without entropy=  -0.180641996140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.2058: real time      1.2148
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6187: real time      1.6304

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4915870E-03  (-0.4955859E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0385108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  0.7626  0.7626

  free energy =  -0.180642045299E+04  energy without entropy=  -0.180642045299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2321
  RMM-DIIS:  cpu time      0.8730: real time      0.8790
    ORTHCH:  cpu time      0.0568: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2313: real time      1.2403

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1617667E-04  (-0.5315694E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0385108 magnetization 

  free energy =  -0.180642046917E+04  energy without entropy=  -0.180642046917E+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      0.5816: real time      0.5849
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1806.42046917 eV

  energy  without entropy=    -1806.42046917  energy(sigma->0) =    -1806.42046917
 
 d Force =-0.6751110E-02[-0.802E-01, 0.667E-01]  d Energy =-0.6533652E-02-0.217E-03
 d Force = 0.8815596E+00[ 0.513E+00, 0.125E+01]  d Ewald  = 0.8815350E+00 0.245E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1084: real time      0.1170


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.370856    1.290579
  FORCE total and by dimension   22.353486    3.243345
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.420469  see above
  kinetic energy EKIN   =        16.098543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.321926 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2141: real time      0.2584
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135939.64 KBytes
  max/ min on nodes  :       7019.30       4296.61

    ORTHCH:  cpu time      0.2825: real time      0.2839
     LOOP+:  cpu time      8.6542: real time      8.7700


--------------------------------------- Iteration    757(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0699: real time      0.0705
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7590: real time      2.7791
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8940: real time      2.9149

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3799687E-02  (-0.2855964E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0378233 magnetization 

  free energy =  -0.180642425268E+04  energy without entropy=  -0.180642425268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2330: real time      0.2343
  RMM-DIIS:  cpu time      1.0179: real time      1.0261
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4428

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2016181E-02  (-0.2168420E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0391028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470

  free energy =  -0.180642626886E+04  energy without entropy=  -0.180642626886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0950: real time      0.0955
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.3361: real time      1.3477
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0636: real time      0.0640
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8001: real time      1.8147

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5693689E-03  (-0.5720374E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0397099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7326
  0.7326  0.7326

  free energy =  -0.180642683823E+04  energy without entropy=  -0.180642683823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0642
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2629: real time      0.2647
  RMM-DIIS:  cpu time      0.9986: real time      1.0051
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0034: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      1.3991: real time      1.4083

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2366605E-04  (-0.5878252E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0397099 magnetization 

  free energy =  -0.180642686189E+04  energy without entropy=  -0.180642686189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0601: real time      0.0604
    FORLOC:  cpu time      0.0439: real time      0.0440
    FORNL :  cpu time      0.6807: real time      0.6951
    FORCOR:  cpu time      0.1091: real time      0.1095
    FORHAR:  cpu time      0.0543: real time      0.0545
    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  =     -1806.42686189 eV

  energy  without entropy=    -1806.42686189  energy(sigma->0) =    -1806.42686189
 
 d Force = 0.6225193E-02[-0.676E-01, 0.800E-01]  d Energy = 0.6392727E-02-0.168E-03
 d Force = 0.7809111E+00[ 0.410E+00, 0.115E+01]  d Ewald  = 0.7808782E+00 0.329E-04


--------------------------------------------------------------------------------------------------------


    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     4.165879    1.289019
  FORCE total and by dimension   22.326466    2.990839
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.426862  see above
  kinetic energy EKIN   =        16.104554
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.322308 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1920: real time      0.2385
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135947.90 KBytes
  max/ min on nodes  :       7016.81       4296.88

    ORTHCH:  cpu time      0.2377: real time      0.2390
     LOOP+:  cpu time      9.0147: real time      9.1369


--------------------------------------- Iteration    758(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.1130: real time      3.1402
       DOS:  cpu time      0.0034: real time      0.0034
    CHARGE:  cpu time      0.0649: real time      0.0652
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.2550: real time      3.2832

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1393712E-01  (-0.2976868E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0387148 magnetization 

  free energy =  -0.180644077534E+04  energy without entropy=  -0.180644077534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0650
    SETDIJ:  cpu time      0.0140: real time      0.0140
    EDDIAG:  cpu time      0.2673: real time      0.2693
  RMM-DIIS:  cpu time      1.1541: real time      1.1637
    ORTHCH:  cpu time      0.0621: real time      0.0625
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0644: real time      0.0650
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6300: real time      1.6438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1830301E-02  (-0.1946215E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0400849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6298
  0.6298

  free energy =  -0.180644260565E+04  energy without entropy=  -0.180644260565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0721: real time      0.0728
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2673: real time      0.2694
  RMM-DIIS:  cpu time      1.3976: real time      1.4097
    ORTHCH:  cpu time      0.0625: real time      0.0632
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0656: real time      0.0660
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8827: real time      1.8987

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5019656E-03  (-0.5029563E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0408313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  0.7070  0.7070

  free energy =  -0.180644310761E+04  energy without entropy=  -0.180644310761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0656
    SETDIJ:  cpu time      0.0135: real time      0.0138
    EDDIAG:  cpu time      0.2679: real time      0.2701
  RMM-DIIS:  cpu time      0.9915: real time      1.0001
    ORTHCH:  cpu time      0.0611: real time      0.0615
       DOS:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.4015: real time      1.4136

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2225979E-04  (-0.5194525E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0408313 magnetization 

  free energy =  -0.180644312987E+04  energy without entropy=  -0.180644312987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0644: real time      0.0650
    FORLOC:  cpu time      0.0469: real time      0.0489
    FORNL :  cpu time      0.6888: real time      0.7081
    FORCOR:  cpu time      0.1168: real time      0.1175
    FORHAR:  cpu time      0.0605: 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  =     -1806.44312987 eV

  energy  without entropy=    -1806.44312987  energy(sigma->0) =    -1806.44312987
 
 d Force = 0.1603614E-01[-0.589E-01, 0.909E-01]  d Energy = 0.1626798E-01-0.232E-03
 d Force = 0.6713183E+00[ 0.298E+00, 0.104E+01]  d Ewald  = 0.6712598E+00 0.584E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0997


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.894856    1.285887
  FORCE total and by dimension   22.272222    2.704856
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.443130  see above
  kinetic energy EKIN   =        16.120318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.322812 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.2101: real time      0.2414
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135960.71 KBytes
  max/ min on nodes  :       7014.59       4296.37

    ORTHCH:  cpu time      0.2600: real time      0.2619
     LOOP+:  cpu time      9.7359: real time      9.8818


--------------------------------------- Iteration    759(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0633
    SETDIJ:  cpu time      0.0145: real time      0.0145
     EDDAV:  cpu time      3.1632: real time      3.3318
       DOS:  cpu time      0.0038: real time      0.0041
    CHARGE:  cpu time      0.0653: real time      0.0657
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.3108: real time      3.4812

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1964478E-01  (-0.3555003E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0399830 magnetization 

  free energy =  -0.180646275240E+04  energy without entropy=  -0.180646275240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0654
    SETDIJ:  cpu time      0.0143: real time      0.0144
    EDDIAG:  cpu time      0.2802: real time      0.2827
  RMM-DIIS:  cpu time      1.1614: real time      1.1690
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0027: real time      0.0028
    CHARGE:  cpu time      0.0612: real time      0.0619
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6447: real time      1.6566

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1958893E-02  (-0.2079771E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0409169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.6251

  free energy =  -0.180646471129E+04  energy without entropy=  -0.180646471129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0640
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2548: real time      0.2565
  RMM-DIIS:  cpu time      1.2803: real time      1.2889
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7293: real time      1.7409

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5061925E-03  (-0.5096641E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0412861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6981
  0.6981  0.6981

  free energy =  -0.180646521748E+04  energy without entropy=  -0.180646521748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2429: real time      0.2444
  RMM-DIIS:  cpu time      0.9133: real time      0.9195
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2876: real time      1.2961

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2301118E-04  (-0.5418556E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0412861 magnetization 

  free energy =  -0.180646524049E+04  energy without entropy=  -0.180646524049E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0536: real time      0.0538
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.6282: real time      0.6316
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1806.46524049 eV

  energy  without entropy=    -1806.46524049  energy(sigma->0) =    -1806.46524049
 
 d Force = 0.2194637E-01[-0.536E-01, 0.975E-01]  d Energy = 0.2211062E-01-0.164E-03
 d Force = 0.5512779E+00[ 0.176E+00, 0.927E+00]  d Ewald  = 0.5511928E+00 0.851E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: 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     3.575538    1.281472
  FORCE total and by dimension   22.195753    2.663055
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.465240  see above
  kinetic energy EKIN   =        16.141954
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.323286 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1884: real time      0.2322
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135968.80 KBytes
  max/ min on nodes  :       7015.21       4295.67

    ORTHCH:  cpu time      0.2274: real time      0.2289
     LOOP+:  cpu time      9.3667: real time      9.6312


--------------------------------------- Iteration    760(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9405: real time      2.9627
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0656: real time      3.0886

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2141879E-01  (-0.2491766E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0398945 magnetization 

  free energy =  -0.180648663628E+04  energy without entropy=  -0.180648663628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0248: real time      1.0318
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4368: real time      1.4462

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1907079E-02  (-0.2031318E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0411158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6094
  0.6094

  free energy =  -0.180648854335E+04  energy without entropy=  -0.180648854335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2357: real time      0.2373
  RMM-DIIS:  cpu time      1.2060: real time      1.2162
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6368

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5495625E-03  (-0.5553149E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0418042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6731
  0.6731  0.6731

  free energy =  -0.180648909292E+04  energy without entropy=  -0.180648909292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      0.8827: real time      0.8889
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2406: real time      1.2490

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.2403339E-04  (-0.5497232E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0418042 magnetization 

  free energy =  -0.180648911695E+04  energy without entropy=  -0.180648911695E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5817: real time      0.5850
    FORCOR:  cpu time      0.1016: real time      0.1019
    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  =     -1806.48911695 eV

  energy  without entropy=    -1806.48911695  energy(sigma->0) =    -1806.48911695
 
 d Force = 0.2361698E-01[-0.530E-01, 0.100E+00]  d Energy = 0.2387646E-01-0.259E-03
 d Force = 0.4203271E+00[ 0.424E-01, 0.798E+00]  d Ewald  = 0.4202033E+00 0.124E-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     3.488424    1.276443
  FORCE total and by dimension   22.108647    2.886550
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.489117  see above
  kinetic energy EKIN   =        16.165252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.323865 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   417.907
 mean temperature <T/S>/<1/S>  :   417.907

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1971: real time      0.2347
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135963.41 KBytes
  max/ min on nodes  :       7015.63       4297.89

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.7166: real time      8.8164


--------------------------------------- Iteration    761(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8716: real time      2.8920
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9966: real time      3.0179

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1877558E-01  (-0.3199364E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0402852 magnetization 

  free energy =  -0.180650786850E+04  energy without entropy=  -0.180650786850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0172: real time      1.0239
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4300: real time      1.4393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1875154E-02  (-0.2034214E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0411610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365

  free energy =  -0.180650974365E+04  energy without entropy=  -0.180650974365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.2392: real time      1.2491
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.6490: real time      1.6615

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5053752E-03  (-0.5108853E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0415841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7321
  0.7321  0.7321

  free energy =  -0.180651024903E+04  energy without entropy=  -0.180651024903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2838: real time      0.2856
  RMM-DIIS:  cpu time      0.8895: real time      0.8963
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3016: real time      1.3112

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) :-0.1855761E-04  (-0.5556680E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0415841 magnetization 

  free energy =  -0.180651026758E+04  energy without entropy=  -0.180651026758E+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      0.5878: real time      0.5910
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1806.51026758 eV

  energy  without entropy=    -1806.51026758  energy(sigma->0) =    -1806.51026758
 
 d Force = 0.2093371E-01[-0.564E-01, 0.983E-01]  d Energy = 0.2115063E-01-0.217E-03
 d Force = 0.2790669E+00[-0.101E+00, 0.659E+00]  d Ewald  = 0.2789100E+00 0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     3.643204    1.270900
  FORCE total and by dimension   22.012633    3.056652
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.510268  see above
  kinetic energy EKIN   =        16.185868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.324399 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1860: real time      0.2410
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135962.95 KBytes
  max/ min on nodes  :       7014.41       4298.43

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.7184: real time      8.8622


--------------------------------------- Iteration    762(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7915: real time      2.8104
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9137: real time      2.9334

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1202339E-01  (-0.2646320E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0396504 magnetization 

  free energy =  -0.180652227242E+04  energy without entropy=  -0.180652227242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0646
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0165: real time      1.0238
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4298: real time      1.4442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1845114E-02  (-0.1991082E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0409528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6511
  0.6511

  free energy =  -0.180652411753E+04  energy without entropy=  -0.180652411753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.2534: real time      1.2629
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6658: real time      1.6780

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5295408E-03  (-0.5342383E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0417184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7317
  0.7317  0.7317

  free energy =  -0.180652464707E+04  energy without entropy=  -0.180652464707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2415: real time      0.2429
  RMM-DIIS:  cpu time      0.8837: real time      0.8902
    ORTHCH:  cpu time      0.0570: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2542: real time      1.2633

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.2233418E-04  (-0.5433357E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0417184 magnetization 

  free energy =  -0.180652466941E+04  energy without entropy=  -0.180652466941E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5813: real time      0.5845
    FORCOR:  cpu time      0.1002: real time      0.1005
    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  =     -1806.52466941 eV

  energy  without entropy=    -1806.52466941  energy(sigma->0) =    -1806.52466941
 
 d Force = 0.1418477E-01[-0.640E-01, 0.923E-01]  d Energy = 0.1440182E-01-0.217E-03
 d Force = 0.1289890E+00[-0.252E+00, 0.510E+00]  d Ewald  = 0.1288143E+00 0.175E-03


--------------------------------------------------------------------------------------------------------


    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     3.739030    1.265413
  FORCE total and by dimension   21.917592    3.167901
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.524669  see above
  kinetic energy EKIN   =        16.199761
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.324909 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1962: real time      0.2026
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135963.91 KBytes
  max/ min on nodes  :       7012.78       4298.91

    ORTHCH:  cpu time      0.2375: real time      0.2400
     LOOP+:  cpu time      8.6226: real time      8.7088


--------------------------------------- Iteration    763(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0639
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time      2.9886: real time      3.0111
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0553: real time      0.0556
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1240: real time      3.1480

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1697691E-02  (-0.2531373E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0403543 magnetization 

  free energy =  -0.180652634476E+04  energy without entropy=  -0.180652634476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0862
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2465: real time      0.2481
  RMM-DIIS:  cpu time      1.0847: real time      1.0922
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0535: real time      0.0537
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5425: real time      1.5529

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1714771E-02  (-0.1840493E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0410481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468

  free energy =  -0.180652805953E+04  energy without entropy=  -0.180652805953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3048: real time      0.3085
  RMM-DIIS:  cpu time      1.2326: real time      1.2536
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7217: real time      1.7475

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4739829E-03  (-0.4783035E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0413188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  0.6948  0.6948

  free energy =  -0.180652853352E+04  energy without entropy=  -0.180652853352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2352: real time      0.2368
  RMM-DIIS:  cpu time      0.8607: real time      0.8667
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2237: real time      1.2321

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.1862769E-04  (-0.4784397E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0413188 magnetization 

  free energy =  -0.180652855214E+04  energy without entropy=  -0.180652855214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5879: real time      0.5912
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.52855214 eV

  energy  without entropy=    -1806.52855214  energy(sigma->0) =    -1806.52855214
 
 d Force = 0.3703124E-02[-0.750E-01, 0.824E-01]  d Energy = 0.3882738E-02-0.180E-03
 d Force =-0.2730052E-01[-0.408E+00, 0.354E+00]  d Ewald  =-0.2749091E-01 0.190E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: 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     3.771333    1.260228
  FORCE total and by dimension   21.827785    3.216362
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.528552  see above
  kinetic energy EKIN   =        16.203206
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.325346 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1963: real time      0.2027
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135971.51 KBytes
  max/ min on nodes  :       7009.69       4300.39

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.9689: real time      9.0541


--------------------------------------- Iteration    764(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.7911: real time      2.8123
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9149: real time      2.9369

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1168151E-01  (-0.2487268E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0398553 magnetization 

  free energy =  -0.180651685201E+04  energy without entropy=  -0.180651685201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0811
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0656: real time      1.0730
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4996: real time      1.5096

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1638366E-02  (-0.1740867E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0406894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6337
  0.6337

  free energy =  -0.180651849038E+04  energy without entropy=  -0.180651849038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.2101: real time      1.2188
    ORTHCH:  cpu time      0.0578: real time      0.0581
       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      1.6230: real time      1.6343

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4280856E-03  (-0.4327216E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0411514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641  0.6641

  free energy =  -0.180651891846E+04  energy without entropy=  -0.180651891846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.8403: real time      0.8462
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1996: real time      1.2077

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2111265E-04  (-0.4490328E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0411514 magnetization 

  free energy =  -0.180651893957E+04  energy without entropy=  -0.180651893957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6303: real time      0.6338
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1806.51893957 eV

  energy  without entropy=    -1806.51893957  energy(sigma->0) =    -1806.51893957
 
 d Force =-0.9854123E-02[-0.890E-01, 0.693E-01]  d Energy =-0.9612570E-02-0.242E-03
 d Force =-0.1863145E+00[-0.566E+00, 0.194E+00]  d Ewald  =-0.1865070E+00 0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.1002


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.740980    1.255668
  FORCE total and by dimension   21.748800    3.204032
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.518940  see above
  kinetic energy EKIN   =        16.193145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.325794 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1866: real time      0.2130
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.12 KBytes
  max/ min on nodes  :       7005.51       4302.16

    ORTHCH:  cpu time      0.2263: real time      0.2277
     LOOP+:  cpu time      8.6253: real time      8.7369


--------------------------------------- Iteration    765(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8358: real time      2.8549
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9587: real time      2.9787

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2735324E-01  (-0.1861829E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0400744 magnetization 

  free energy =  -0.180649156522E+04  energy without entropy=  -0.180649156522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.0033: real time      2.3248
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      1.4162: real time      2.7403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1518002E-02  (-0.1642030E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0404273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6248
  0.6248

  free energy =  -0.180649308322E+04  energy without entropy=  -0.180649308322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.2082: real time      1.2168
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6268

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3993618E-03  (-0.4081842E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0405698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659  0.6659

  free energy =  -0.180649348258E+04  energy without entropy=  -0.180649348258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      0.8844: real time      0.8905
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2456: real time      1.2541

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.1364083E-04  (-0.4370863E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0405698 magnetization 

  free energy =  -0.180649349622E+04  energy without entropy=  -0.180649349622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5978: real time      0.6011
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1806.49349622 eV

  energy  without entropy=    -1806.49349622  energy(sigma->0) =    -1806.49349622
 
 d Force =-0.2574964E-01[-0.105E+00, 0.537E-01]  d Energy =-0.2544335E-01-0.306E-03
 d Force =-0.3436442E+00[-0.721E+00, 0.338E-01]  d Ewald  =-0.3438328E+00 0.189E-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     3.651643    1.252353
  FORCE total and by dimension   21.691386    3.133097
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.493496  see above
  kinetic energy EKIN   =        16.167255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.326241 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1954: real time      0.2016
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135973.28 KBytes
  max/ min on nodes  :       7004.05       4302.16

    ORTHCH:  cpu time      0.2311: real time      0.2325
     LOOP+:  cpu time      8.6035: real time      9.9842


--------------------------------------- Iteration    766(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7368: real time      2.7560
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8606: real time      2.8807

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4485833E-01  (-0.2126214E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0395315 magnetization 

  free energy =  -0.180644862426E+04  energy without entropy=  -0.180644862426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2332: real time      0.2346
  RMM-DIIS:  cpu time      1.0178: real time      1.0252
    ORTHCH:  cpu time      0.0572: real time      0.0574
       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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1611048E-02  (-0.1767700E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0401155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6329
  0.6329

  free energy =  -0.180645023531E+04  energy without entropy=  -0.180645023531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.2548: real time      1.2648
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6669: real time      1.6794

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4243027E-03  (-0.4345804E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0404711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7213
  0.7213  0.7213

  free energy =  -0.180645065961E+04  energy without entropy=  -0.180645065961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      0.9422: real time      0.9550
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3035: real time      1.3188

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.1079334E-04  (-0.4793777E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0404711 magnetization 

  free energy =  -0.180645067040E+04  energy without entropy=  -0.180645067040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5913: real time      0.6001
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1806.45067040 eV

  energy  without entropy=    -1806.45067040  energy(sigma->0) =    -1806.45067040
 
 d Force =-0.4307705E-01[-0.123E+00, 0.364E-01]  d Energy =-0.4282582E-01-0.251E-03
 d Force =-0.4941605E+00[-0.868E+00,-0.121E+00]  d Ewald  =-0.4943311E+00 0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: 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     3.507142    1.250373
  FORCE total and by dimension   21.657094    3.008855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.450670  see above
  kinetic energy EKIN   =        16.124114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.326556 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1894: real time      0.2179
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135964.96 KBytes
  max/ min on nodes  :       7002.41       4301.87

    ORTHCH:  cpu time      0.2557: real time      0.2576
     LOOP+:  cpu time      8.6477: real time      8.7769


--------------------------------------- Iteration    767(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0654
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      3.0322: real time      3.0557
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1688: real time      3.1937

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6258555E-01  (-0.2427591E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0402909 magnetization 

  free energy =  -0.180638807406E+04  energy without entropy=  -0.180638807406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0616
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2457: real time      0.2473
  RMM-DIIS:  cpu time      1.0533: real time      1.0610
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0527: real time      0.0531
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4841: real time      1.4947

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1724017E-02  (-0.1916238E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0403119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465

  free energy =  -0.180638979808E+04  energy without entropy=  -0.180638979808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0612
    SETDIJ:  cpu time      0.0109: real time      0.0112
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.2045: real time      1.2136
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6332

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4591860E-03  (-0.4692245E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0403221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  0.7581  0.7581

  free energy =  -0.180639025726E+04  energy without entropy=  -0.180639025726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      0.9129: real time      0.9198
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2749: real time      1.2855

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.9082127E-05  (-0.5254046E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0403221 magnetization 

  free energy =  -0.180639026634E+04  energy without entropy=  -0.180639026634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5852: real time      0.5884
    FORCOR:  cpu time      0.1024: real time      0.1029
    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  =     -1806.39026634 eV

  energy  without entropy=    -1806.39026634  energy(sigma->0) =    -1806.39026634
 
 d Force =-0.6069852E-01[-0.140E+00, 0.185E-01]  d Energy =-0.6040406E-01-0.294E-03
 d Force =-0.6321539E+00[-0.100E+01,-0.264E+00]  d Ewald  =-0.6323118E+00 0.158E-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     3.320040    1.249997
  FORCE total and by dimension   21.650577    2.843923
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.390266  see above
  kinetic energy EKIN   =        16.063435
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.326831 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1953: real time      0.2017
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135963.87 KBytes
  max/ min on nodes  :       7001.88       4303.54

    ORTHCH:  cpu time      0.2267: real time      0.2281
     LOOP+:  cpu time      8.9026: real time      8.9796


--------------------------------------- Iteration    768(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.5523: real time      3.5755
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.6748: real time      3.6990

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7945863E-01  (-0.2541089E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0404078 magnetization 

  free energy =  -0.180631079863E+04  energy without entropy=  -0.180631079863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      1.0232: real time      1.0303
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4391: real time      1.4488

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1980562E-02  (-0.2154212E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0404824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6326
  0.6326

  free energy =  -0.180631277919E+04  energy without entropy=  -0.180631277919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2342: real time      0.2357
  RMM-DIIS:  cpu time      1.2162: real time      1.2260
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6316: real time      1.6439

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5724768E-03  (-0.5793898E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0405982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7391
  0.7391  0.7391

  free energy =  -0.180631335167E+04  energy without entropy=  -0.180631335167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      0.9526: real time      0.9595
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3164: real time      1.3256

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.1825606E-04  (-0.5726871E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0405982 magnetization 

  free energy =  -0.180631336993E+04  energy without entropy=  -0.180631336993E+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      0.5813: real time      0.5846
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1806.31336993 eV

  energy  without entropy=    -1806.31336993  energy(sigma->0) =    -1806.31336993
 
 d Force =-0.7718471E-01[-0.156E+00, 0.132E-02]  d Energy =-0.7689642E-01-0.288E-03
 d Force =-0.7517693E+00[-0.111E+01,-0.391E+00]  d Ewald  =-0.7519106E+00 0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0883


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.100174    1.251693
  FORCE total and by dimension   21.679956    2.646441
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.313370  see above
  kinetic energy EKIN   =        15.986366
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327004 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1871: real time      0.2302
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135968.86 KBytes
  max/ min on nodes  :       6998.41       4304.84

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      9.4024: real time      9.5218


--------------------------------------- Iteration    769(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8805: real time      2.9007
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0022: real time      3.0233

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.9333729E-01  (-0.2817737E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0407256 magnetization 

  free energy =  -0.180622001438E+04  energy without entropy=  -0.180622001438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0151: real time      1.0222
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4380

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1906781E-02  (-0.2056159E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0405915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  0.6378

  free energy =  -0.180622192116E+04  energy without entropy=  -0.180622192116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2371: real time      0.2387
  RMM-DIIS:  cpu time      1.2103: real time      1.2190
    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      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6281: real time      1.6396

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5442357E-03  (-0.5486831E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0405766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7135
  0.7135  0.7135

  free energy =  -0.180622246539E+04  energy without entropy=  -0.180622246539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      0.8888: real time      0.8950
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2496: real time      1.2583

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.2076926E-04  (-0.5525708E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0405766 magnetization 

  free energy =  -0.180622248616E+04  energy without entropy=  -0.180622248616E+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      0.5854: real time      0.5887
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1806.22248616 eV

  energy  without entropy=    -1806.22248616  energy(sigma->0) =    -1806.22248616
 
 d Force =-0.9118735E-01[-0.169E+00,-0.135E-01]  d Energy =-0.9088376E-01-0.304E-03
 d Force =-0.8471750E+00[-0.120E+01,-0.495E+00]  d Ewald  =-0.8472910E+00 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: 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     2.859636    1.255436
  FORCE total and by dimension   21.744787    2.658824
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.222486  see above
  kinetic energy EKIN   =        15.895382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327104 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1965: real time      0.2025
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135974.62 KBytes
  max/ min on nodes  :       6995.27       4307.70

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.6583: real time      8.7316


--------------------------------------- Iteration    770(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9325: real time      2.9546
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0558: real time      3.0786

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1033113E+00  (-0.2769689E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0409403 magnetization 

  free energy =  -0.180611915408E+04  energy without entropy=  -0.180611915408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0806
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0659: real time      1.0745
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0655: real time      0.0659
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5176: real time      1.5289

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1737923E-02  (-0.1855610E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0408599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

  free energy =  -0.180612089201E+04  energy without entropy=  -0.180612089201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0649
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2663: real time      0.2681
  RMM-DIIS:  cpu time      1.3391: real time      1.3485
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8046: real time      1.8171

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4565292E-03  (-0.4606335E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0409154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6826
  0.6826  0.6826

  free energy =  -0.180612134853E+04  energy without entropy=  -0.180612134853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2509: real time      0.2525
  RMM-DIIS:  cpu time      0.9101: real time      0.9163
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2948: real time      1.3036

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2096268E-04  (-0.4780121E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0409154 magnetization 

  free energy =  -0.180612136950E+04  energy without entropy=  -0.180612136950E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0548: real time      0.0551
    FORLOC:  cpu time      0.0409: real time      0.0411
    FORNL :  cpu time      0.6085: real time      0.6170
    FORCOR:  cpu time      0.1042: real time      0.1047
    FORHAR:  cpu time      0.0520: 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  =     -1806.12136950 eV

  energy  without entropy=    -1806.12136950  energy(sigma->0) =    -1806.12136950
 
 d Force =-0.1014160E+00[-0.178E+00,-0.251E-01]  d Energy =-0.1011167E+00-0.299E-03
 d Force =-0.9133592E+00[-0.126E+01,-0.571E+00]  d Ewald  =-0.9134582E+00 0.990E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: 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     2.768671    1.260947
  FORCE total and by dimension   21.840248    2.664329
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.121369  see above
  kinetic energy EKIN   =        15.794249
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327121 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   416.086
 mean temperature <T/S>/<1/S>  :   416.086

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2008: real time      0.2298
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135966.64 KBytes
  max/ min on nodes  :       6992.76       4308.10

    ORTHCH:  cpu time      0.2310: real time      0.2324
     LOOP+:  cpu time      9.0729: real time      9.1832


--------------------------------------- Iteration    771(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.9362: real time      2.9560
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0601: real time      3.0807

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1081408E+00  (-0.1589552E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0419044 magnetization 

  free energy =  -0.180601320768E+04  energy without entropy=  -0.180601320768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0813
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2330: real time      0.2344
  RMM-DIIS:  cpu time      1.0755: real time      1.0826
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5095: real time      1.5193

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1492101E-02  (-0.1603354E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0414151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  0.6455

  free energy =  -0.180601469979E+04  energy without entropy=  -0.180601469979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2336: real time      0.2370
  RMM-DIIS:  cpu time      1.2540: real time      1.2627
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6679: real time      1.6810

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3930310E-03  (-0.4004845E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0411594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6757
  0.6757  0.6757

  free energy =  -0.180601509282E+04  energy without entropy=  -0.180601509282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      0.8382: real time      0.8440
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1992: real time      1.2073

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.1483857E-04  (-0.4134547E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0411594 magnetization 

  free energy =  -0.180601510766E+04  energy without entropy=  -0.180601510766E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: 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      0.1011: real time      0.1014
    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  =     -1806.01510766 eV

  energy  without entropy=    -1806.01510766  energy(sigma->0) =    -1806.01510766
 
 d Force =-0.1065755E+00[-0.181E+00,-0.317E-01]  d Energy =-0.1062618E+00-0.314E-03
 d Force =-0.9464319E+00[-0.128E+01,-0.614E+00]  d Ewald  =-0.9464939E+00 0.621E-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     2.757903    1.267724
  FORCE total and by dimension   21.957630    2.650418
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.015108  see above
  kinetic energy EKIN   =        15.688010
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327097 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1957: real time      0.2019
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135966.60 KBytes
  max/ min on nodes  :       6987.12       4311.02

    ORTHCH:  cpu time      0.2271: real time      0.2286
     LOOP+:  cpu time      8.7887: real time      8.8569


--------------------------------------- Iteration    772(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8843: real time      2.9037
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0080: real time      3.0283

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1077430E+00  (-0.1614015E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0420727 magnetization 

  free energy =  -0.180590734981E+04  energy without entropy=  -0.180590734981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0315: real time      1.0395
    ORTHCH:  cpu time      0.0886: real time      0.0890
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4741: real time      1.4848

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1751572E-02  (-0.1871649E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0417082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.180590910138E+04  energy without entropy=  -0.180590910138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2520: real time      0.2537
  RMM-DIIS:  cpu time      1.2128: real time      1.2226
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6457: real time      1.6584

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.5145423E-03  (-0.5238688E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0416450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  0.6647  0.6647

  free energy =  -0.180590961592E+04  energy without entropy=  -0.180590961592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      0.8672: real time      0.8831
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2264: real time      1.2449

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.1858598E-04  (-0.4766117E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0416450 magnetization 

  free energy =  -0.180590963451E+04  energy without entropy=  -0.180590963451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5826: real time      0.5859
    FORCOR:  cpu time      0.0997: real time      0.1001
    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  =     -1805.90963451 eV

  energy  without entropy=    -1805.90963451  energy(sigma->0) =    -1805.90963451
 
 d Force =-0.1058370E+00[-0.179E+00,-0.327E-01]  d Energy =-0.1054731E+00-0.364E-03
 d Force =-0.9445101E+00[-0.127E+01,-0.623E+00]  d Ewald  =-0.9445533E+00 0.432E-04


--------------------------------------------------------------------------------------------------------


    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     2.748067    1.275363
  FORCE total and by dimension   22.089936    2.649470
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.909635  see above
  kinetic energy EKIN   =        15.582543
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327092 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1967: real time      0.2027
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135968.41 KBytes
  max/ min on nodes  :       6986.42       4310.69

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.6997: real time      8.7783


--------------------------------------- Iteration    773(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8094: real time      2.8287
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9324: real time      2.9527

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1006423E+00  (-0.2914393E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0427500 magnetization 

  free energy =  -0.180580897363E+04  energy without entropy=  -0.180580897363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0616: real time      1.0694
    ORTHCH:  cpu time      0.0899: real time      0.0903
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5068: real time      1.5173

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1813738E-02  (-0.1941145E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0421033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6336
  0.6336

  free energy =  -0.180581078737E+04  energy without entropy=  -0.180581078737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0764
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.2100: real time      1.2188
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6354: real time      1.6467

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4481128E-03  (-0.4545967E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0417882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750  0.6750

  free energy =  -0.180581123548E+04  energy without entropy=  -0.180581123548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      0.8584: real time      0.8650
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2176: real time      1.2265

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.1690974E-04  (-0.4996835E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0417882 magnetization 

  free energy =  -0.180581125239E+04  energy without entropy=  -0.180581125239E+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      0.5846: real time      0.5879
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1805.81125239 eV

  energy  without entropy=    -1805.81125239  energy(sigma->0) =    -1805.81125239
 
 d Force =-0.9867742E-01[-0.170E+00,-0.273E-01]  d Energy =-0.9838212E-01-0.295E-03
 d Force =-0.9077067E+00[-0.122E+01,-0.596E+00]  d Ewald  =-0.9077169E+00 0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: 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     2.738262    1.283050
  FORCE total and by dimension   22.223085    2.700455
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.811252  see above
  kinetic energy EKIN   =        15.484229
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327023 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1944: real time      0.2007
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135969.64 KBytes
  max/ min on nodes  :       6985.03       4310.57

    ORTHCH:  cpu time      0.2517: real time      0.2535
     LOOP+:  cpu time      8.6678: real time      8.7360


--------------------------------------- Iteration    774(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0636
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time      2.9833: real time      3.0061
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0556: real time      0.0559
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1179: real time      3.1421

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8732225E-01  (-0.2087397E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0424490 magnetization 

  free energy =  -0.180572391323E+04  energy without entropy=  -0.180572391323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2414: real time      0.2430
  RMM-DIIS:  cpu time      1.0820: real time      1.0897
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5107: real time      1.5212

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1784067E-02  (-0.1953085E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0422234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6233
  0.6233

  free energy =  -0.180572569729E+04  energy without entropy=  -0.180572569729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0620
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.2318: real time      1.2407
    ORTHCH:  cpu time      0.0569: real time      0.0573
       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      1.6471: real time      1.6598

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5056742E-03  (-0.5170235E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0421640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146  0.7146

  free energy =  -0.180572620297E+04  energy without entropy=  -0.180572620297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      0.8633: real time      0.8696
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2286: real time      1.2371

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.9930081E-05  (-0.5118368E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0421640 magnetization 

  free energy =  -0.180572621290E+04  energy without entropy=  -0.180572621290E+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      0.5842: real time      0.5877
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1805.72621290 eV

  energy  without entropy=    -1805.72621290  energy(sigma->0) =    -1805.72621290
 
 d Force =-0.8538599E-01[-0.155E+00,-0.154E-01]  d Energy =-0.8503949E-01-0.346E-03
 d Force =-0.8387416E+00[-0.114E+01,-0.536E+00]  d Ewald  =-0.8387186E+00-0.230E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: 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     2.771384    1.290052
  FORCE total and by dimension   22.344355    2.735336
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.726213  see above
  kinetic energy EKIN   =        15.399176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327037 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2338: real time      0.2406
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135965.82 KBytes
  max/ min on nodes  :       6985.07       4311.40

    ORTHCH:  cpu time      0.2266: real time      0.2282
     LOOP+:  cpu time      8.8947: real time      8.9688


--------------------------------------- Iteration    775(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8462: real time      2.8664
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9702: real time      2.9911

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6906576E-01  (-0.2511702E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0429899 magnetization 

  free energy =  -0.180565713721E+04  energy without entropy=  -0.180565713721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.0238: real time      1.0310
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4379: real time      1.4477

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1967526E-02  (-0.2185331E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0424218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  0.6615

  free energy =  -0.180565910473E+04  energy without entropy=  -0.180565910473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2679: real time      0.2697
  RMM-DIIS:  cpu time      1.2101: real time      1.2187
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6599: real time      1.6713

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5885585E-03  (-0.5985706E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0421657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  0.7615  0.7615

  free energy =  -0.180565969329E+04  energy without entropy=  -0.180565969329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      0.9177: real time      0.9247
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2770: real time      1.2864

 eigenvalue-minimisations  :  1322
 total energy-change (2. order) :-0.1152518E-04  (-0.6018407E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0421657 magnetization 

  free energy =  -0.180565970482E+04  energy without entropy=  -0.180565970482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0389: real time      0.0392
    FORNL :  cpu time      0.6169: real time      0.6204
    FORCOR:  cpu time      0.1195: real time      0.1199
    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  =     -1805.65970482 eV

  energy  without entropy=    -1805.65970482  energy(sigma->0) =    -1805.65970482
 
 d Force =-0.6676919E-01[-0.135E+00, 0.194E-02]  d Energy =-0.6650808E-01-0.261E-03
 d Force =-0.7422998E+00[-0.104E+01,-0.448E+00]  d Ewald  =-0.7422544E+00-0.454E-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     2.792250    1.295871
  FORCE total and by dimension   22.445153    2.755379
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.659705  see above
  kinetic energy EKIN   =        15.332681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327024 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1951: real time      0.2010
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135968.28 KBytes
  max/ min on nodes  :       6982.99       4314.38

    ORTHCH:  cpu time      0.2242: real time      0.2254
     LOOP+:  cpu time      8.7445: real time      8.8173


--------------------------------------- Iteration    776(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7977: real time      2.8175
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9208: real time      2.9414

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4562970E-01  (-0.2998344E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0422539 magnetization 

  free energy =  -0.180561406359E+04  energy without entropy=  -0.180561406359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0629
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0226: real time      1.0299
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4398: real time      1.4497

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1722178E-02  (-0.1912776E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0420644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6913
  0.6913

  free energy =  -0.180561578576E+04  energy without entropy=  -0.180561578576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2350: real time      0.2368
  RMM-DIIS:  cpu time      1.2071: real time      1.2157
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6224: real time      1.6339

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4689281E-03  (-0.4734687E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0420533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  0.7978  0.7978

  free energy =  -0.180561625469E+04  energy without entropy=  -0.180561625469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      0.8907: real time      0.8974
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2510: real time      1.2603

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.1401380E-04  (-0.5445269E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0420533 magnetization 

  free energy =  -0.180561626871E+04  energy without entropy=  -0.180561626871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0520: real time      0.0521
    FORNL :  cpu time      0.6360: real time      0.6423
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0667: real time      0.0669
    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  =     -1805.61626871 eV

  energy  without entropy=    -1805.61626871  energy(sigma->0) =    -1805.61626871
 
 d Force =-0.4374396E-01[-0.111E+00, 0.240E-01]  d Energy =-0.4343611E-01-0.308E-03
 d Force =-0.6251372E+00[-0.913E+00,-0.337E+00]  d Ewald  =-0.6250656E+00-0.716E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: 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     2.822649    1.299942
  FORCE total and by dimension   22.515655    2.758153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.616269  see above
  kinetic energy EKIN   =        15.289130
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327139 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1948: real time      0.2011
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135969.02 KBytes
  max/ min on nodes  :       6982.32       4316.55

    ORTHCH:  cpu time      0.2249: real time      0.2265
     LOOP+:  cpu time      8.6657: real time      8.7375


--------------------------------------- Iteration    777(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7852: real time      2.8049
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9087: real time      2.9292

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1924373E-01  (-0.1859730E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0418029 magnetization 

  free energy =  -0.180559701096E+04  energy without entropy=  -0.180559701096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0818: real time      0.0823
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0197: real time      1.0269
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4519: real time      1.4617

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1481333E-02  (-0.1605649E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0415999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6944
  0.6944

  free energy =  -0.180559849230E+04  energy without entropy=  -0.180559849230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2314: real time      0.2332
  RMM-DIIS:  cpu time      1.2115: real time      1.2199
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6249: real time      1.6361

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4198916E-03  (-0.4230381E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0414730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628  0.6628

  free energy =  -0.180559891219E+04  energy without entropy=  -0.180559891219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      0.8373: real time      0.8438
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1973: real time      1.2063

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.1836299E-04  (-0.4176870E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0414730 magnetization 

  free energy =  -0.180559893055E+04  energy without entropy=  -0.180559893055E+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      0.6115: real time      0.6156
    FORCOR:  cpu time      0.1020: real time      0.1024
    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  =     -1805.59893055 eV

  energy  without entropy=    -1805.59893055  energy(sigma->0) =    -1805.59893055
 
 d Force =-0.1764312E-01[-0.848E-01, 0.495E-01]  d Energy =-0.1733816E-01-0.305E-03
 d Force =-0.4954510E+00[-0.780E+00,-0.211E+00]  d Ewald  =-0.4953547E+00-0.963E-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     2.829631    1.302075
  FORCE total and by dimension   22.552605    2.748819
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.598931  see above
  kinetic energy EKIN   =        15.271590
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327341 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1912: real time      0.2116
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135966.41 KBytes
  max/ min on nodes  :       6980.43       4318.21

    ORTHCH:  cpu time      0.2230: real time      0.2246
     LOOP+:  cpu time      8.5551: real time      8.6580


--------------------------------------- Iteration    778(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8797: real time      2.9003
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0039: real time      3.0253

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.8374783E-02  (-0.1985027E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0404380 magnetization 

  free energy =  -0.180560728697E+04  energy without entropy=  -0.180560728697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0865
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0694: real time      1.0769
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5049: real time      1.5152

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1507764E-02  (-0.1596544E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0405907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.180560879474E+04  energy without entropy=  -0.180560879474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0735
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      1.2047: real time      1.2141
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.6305: real time      1.6429

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3917458E-03  (-0.3975276E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0407274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6231
  0.6231  0.6231

  free energy =  -0.180560918648E+04  energy without entropy=  -0.180560918648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8301: real time      0.8372
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1877: real time      1.1971

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1993071E-04  (-0.3953924E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0407274 magnetization 

  free energy =  -0.180560920641E+04  energy without entropy=  -0.180560920641E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5859
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.60920641 eV

  energy  without entropy=    -1805.60920641  energy(sigma->0) =    -1805.60920641
 
 d Force = 0.9992651E-02[-0.570E-01, 0.770E-01]  d Energy = 0.1027586E-01-0.283E-03
 d Force =-0.3621666E+00[-0.645E+00,-0.795E-01]  d Ewald  =-0.3620517E+00-0.115E-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     2.811399    1.302089
  FORCE total and by dimension   22.552834    2.720969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.609206  see above
  kinetic energy EKIN   =        15.281591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327616 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2245: real time      0.2308
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135961.30 KBytes
  max/ min on nodes  :       6981.39       4319.91

    ORTHCH:  cpu time      0.2698: real time      0.2713
     LOOP+:  cpu time      8.7466: real time      8.8172


--------------------------------------- Iteration    779(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7755: real time      2.7963
       DOS:  cpu time      0.0056: real time      0.0056
    CHARGE:  cpu time      0.0710: real time      0.0713
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9250: real time      2.9467

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3567695E-01  (-0.2145644E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0394711 magnetization 

  free energy =  -0.180564486343E+04  energy without entropy=  -0.180564486343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2523: real time      0.2539
  RMM-DIIS:  cpu time      1.0283: real time      1.0366
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4601: real time      1.4711

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1557727E-02  (-0.1666537E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0395211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420

  free energy =  -0.180564642116E+04  energy without entropy=  -0.180564642116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.2861: real time      1.2960
    ORTHCH:  cpu time      0.0606: real time      0.0611
       DOS:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.0641: real time      0.0645
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7144: real time      1.7274

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3853845E-03  (-0.3934150E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0395387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690  0.6690

  free energy =  -0.180564680654E+04  energy without entropy=  -0.180564680654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0644
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.2624: real time      0.2642
  RMM-DIIS:  cpu time      0.9450: real time      0.9516
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3465: real time      1.3558

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.1578571E-04  (-0.4363791E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0395387 magnetization 

  free energy =  -0.180564682233E+04  energy without entropy=  -0.180564682233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0602: real time      0.0605
    FORLOC:  cpu time      0.0439: real time      0.0441
    FORNL :  cpu time      0.6638: real time      0.6681
    FORCOR:  cpu time      0.1213: real time      0.1218
    FORHAR:  cpu time      0.0770: real time      0.0773
    MIXING:  cpu time      0.0060: real time      0.0060
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.64682233 eV

  energy  without entropy=    -1805.64682233  energy(sigma->0) =    -1805.64682233
 
 d Force = 0.3731671E-01[-0.302E-01, 0.105E+00]  d Energy = 0.3761592E-01-0.299E-03
 d Force =-0.2344191E+00[-0.518E+00, 0.487E-01]  d Ewald  =-0.2342909E+00-0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0971: real time      0.1386


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.814244    1.300130
  FORCE total and by dimension   22.518918    2.677957
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.646822  see above
  kinetic energy EKIN   =        15.318828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.327995 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1931: real time      0.2203
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135948.77 KBytes
  max/ min on nodes  :       6980.77       4319.86

    ORTHCH:  cpu time      0.2372: real time      0.2386
     LOOP+:  cpu time      8.9751: real time      9.1109


--------------------------------------- Iteration    780(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.9472: real time      2.9668
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.0747: real time      3.0953

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6103471E-01  (-0.2665516E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0379508 magnetization 

  free energy =  -0.180570784125E+04  energy without entropy=  -0.180570784125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      1.0259: real time      1.0328
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4486

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1711296E-02  (-0.1852623E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0381961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6253
  0.6253

  free energy =  -0.180570955254E+04  energy without entropy=  -0.180570955254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.1996: real time      1.2080
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6149: real time      1.6259

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4179860E-03  (-0.4254214E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0382809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7079
  0.7079  0.7079

  free energy =  -0.180570997053E+04  energy without entropy=  -0.180570997053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.8616: real time      0.8675
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2226: real time      1.2308

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.1253485E-04  (-0.4911945E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0382809 magnetization 

  free energy =  -0.180570998307E+04  energy without entropy=  -0.180570998307E+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      0.5820: real time      0.5852
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0498: 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  =     -1805.70998307 eV

  energy  without entropy=    -1805.70998307  energy(sigma->0) =    -1805.70998307
 
 d Force = 0.6280701E-01[-0.540E-02, 0.131E+00]  d Energy = 0.6316074E-01-0.354E-03
 d Force =-0.1206930E+00[-0.406E+00, 0.165E+00]  d Ewald  =-0.1205462E+00-0.147E-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     2.875709    1.296307
  FORCE total and by dimension   22.452694    2.684245
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.709983  see above
  kinetic energy EKIN   =        15.381476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.328508 eV

  maximum distance moved by ions :      0.91E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   398.534
 mean temperature <T/S>/<1/S>  :   398.534

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1977: real time      0.2088
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135949.69 KBytes
  max/ min on nodes  :       6978.59       4323.68

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.7007: real time      8.7713


--------------------------------------- Iteration    781(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8462: real time      2.8657
       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      2.9702: real time      2.9906

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.8313762E-01  (-0.2069907E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0365404 magnetization 

  free energy =  -0.180579310815E+04  energy without entropy=  -0.180579310815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0625
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0192: real time      1.0265
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4337: real time      1.4447

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1945356E-02  (-0.2146577E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0365528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301

  free energy =  -0.180579505351E+04  energy without entropy=  -0.180579505351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.2093: real time      1.2179
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6214: real time      1.6326

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5758357E-03  (-0.5881635E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0363943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  0.7751  0.7751

  free energy =  -0.180579562934E+04  energy without entropy=  -0.180579562934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      0.9624: real time      0.9694
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3238: real time      1.3331

 eigenvalue-minimisations  :  1321
 total energy-change (2. order) :-0.1312261E-04  (-0.6098092E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0363943 magnetization 

  free energy =  -0.180579564247E+04  energy without entropy=  -0.180579564247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6180: real time      0.6214
    FORCOR:  cpu time      0.1005: real time      0.1011
    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  =     -1805.79564247 eV

  energy  without entropy=    -1805.79564247  energy(sigma->0) =    -1805.79564247
 
 d Force = 0.8533897E-01[ 0.161E-01, 0.155E+00]  d Energy = 0.8565940E-01-0.320E-03
 d Force =-0.2853879E-01[-0.318E+00, 0.261E+00]  d Ewald  =-0.2838306E-01-0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.1184


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.922509    1.290819
  FORCE total and by dimension   22.357642    2.695353
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.795642  see above
  kinetic energy EKIN   =        15.466596
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.329047 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1859: real time      0.2290
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135947.80 KBytes
  max/ min on nodes  :       6978.98       4325.19

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.7199: real time      8.8667


--------------------------------------- Iteration    782(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8596: real time      2.8799
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9834: real time      3.0045

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1016574E+00  (-0.3135731E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0335102 magnetization 

  free energy =  -0.180589728678E+04  energy without entropy=  -0.180589728678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0576: real time      1.0664
    ORTHCH:  cpu time      0.0632: real time      0.0636
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0640: real time      0.0647
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4866: real time      1.4985

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1876323E-02  (-0.2056115E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0340672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6974
  0.6974

  free energy =  -0.180589916311E+04  energy without entropy=  -0.180589916311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0654
    SETDIJ:  cpu time      0.0143: real time      0.0143
    EDDIAG:  cpu time      0.2736: real time      0.2759
  RMM-DIIS:  cpu time      1.3575: real time      1.3705
    ORTHCH:  cpu time      0.0634: real time      0.0638
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0769: real time      0.0777
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8529: real time      1.8700

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5079021E-03  (-0.5062400E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0343854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7440
  0.7440  0.7440

  free energy =  -0.180589967101E+04  energy without entropy=  -0.180589967101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0732
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2684: real time      0.2708
  RMM-DIIS:  cpu time      0.9948: real time      1.0036
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.4043: real time      1.4232

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.1922935E-04  (-0.5461917E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0343854 magnetization 

  free energy =  -0.180589969024E+04  energy without entropy=  -0.180589969024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0612: real time      0.0616
    FORLOC:  cpu time      0.0450: real time      0.0454
    FORNL :  cpu time      0.6798: real time      0.6847
    FORCOR:  cpu time      0.1165: real time      0.1173
    FORHAR:  cpu time      0.0602: real time      0.0604
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.89969024 eV

  energy  without entropy=    -1805.89969024  energy(sigma->0) =    -1805.89969024
 
 d Force = 0.1037601E+00[ 0.332E-01, 0.174E+00]  d Energy = 0.1040478E+00-0.288E-03
 d Force = 0.3612492E-01[-0.259E+00, 0.331E+00]  d Ewald  = 0.3627978E-01-0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0847: 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     2.961460    1.284307
  FORCE total and by dimension   22.244849    2.685622
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.899690  see above
  kinetic energy EKIN   =        15.570097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.329593 eV

  maximum distance moved by ions :      0.89E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2201: real time      0.2271
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135937.09 KBytes
  max/ min on nodes  :       6978.30       4330.29

    ORTHCH:  cpu time      0.2628: real time      0.2648
     LOOP+:  cpu time      9.2915: real time      9.3956


--------------------------------------- Iteration    783(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0644
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time      3.1234: real time      3.1519
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0643: real time      0.0647
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.2688: real time      3.2987

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1154060E+00  (-0.2755493E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0310518 magnetization 

  free energy =  -0.180601507701E+04  energy without entropy=  -0.180601507701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0642
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2689: real time      0.2711
  RMM-DIIS:  cpu time      1.1741: real time      1.1847
    ORTHCH:  cpu time      0.0623: real time      0.0627
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0651: real time      0.0658
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6518: real time      1.6667

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1817657E-02  (-0.1921488E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0317503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482

  free energy =  -0.180601689466E+04  energy without entropy=  -0.180601689466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0657
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.3125: real time      0.3155
  RMM-DIIS:  cpu time      1.4444: real time      1.4585
    ORTHCH:  cpu time      0.0643: real time      0.0647
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0650: real time      0.0657
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.9762: real time      1.9950

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4566217E-03  (-0.4594371E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0320406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602  0.6602

  free energy =  -0.180601735129E+04  energy without entropy=  -0.180601735129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.3063: real time      0.3087
  RMM-DIIS:  cpu time      1.6742: real time      1.6854
    ORTHCH:  cpu time      0.0641: real time      0.0646
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.1229: real time      2.1377

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2750902E-04  (-0.5118510E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0320406 magnetization 

  free energy =  -0.180601737879E+04  energy without entropy=  -0.180601737879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0650: real time      0.0658
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.6994: real time      0.7048
    FORCOR:  cpu time      0.1176: real time      0.1181
    FORHAR:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.01737879 eV

  energy  without entropy=    -1806.01737879  energy(sigma->0) =    -1806.01737879
 
 d Force = 0.1173155E+00[ 0.453E-01, 0.189E+00]  d Energy = 0.1176886E+00-0.373E-03
 d Force = 0.6906063E-01[-0.233E+00, 0.371E+00]  d Ewald  = 0.6922311E-01-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0936


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.991575    1.277130
  FORCE total and by dimension   22.120533    2.660776
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.017379  see above
  kinetic energy EKIN   =        15.687137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.330242 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.2101: real time      0.2482
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135923.98 KBytes
  max/ min on nodes  :       6974.41       4331.49

    ORTHCH:  cpu time      0.2572: real time      0.2587
     LOOP+:  cpu time     10.5968: real time     10.7344


--------------------------------------- Iteration    784(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0636
    SETDIJ:  cpu time      0.0151: real time      0.0151
     EDDAV:  cpu time      2.9224: real time      2.9438
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0549: real time      0.0552
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0579: real time      3.0806

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1235685E+00  (-0.2361209E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0277697 magnetization 

  free energy =  -0.180614091976E+04  energy without entropy=  -0.180614091976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1363: real time      0.1442
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2424: real time      0.2441
  RMM-DIIS:  cpu time      1.0554: real time      1.0625
    ORTHCH:  cpu time      0.0575: real time      0.0579
       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      1.5571: real time      1.5745

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1832173E-02  (-0.1955079E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0290579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  0.6729

  free energy =  -0.180614275193E+04  energy without entropy=  -0.180614275193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2379: real time      0.2393
  RMM-DIIS:  cpu time      1.2271: real time      1.2360
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6470: real time      1.6585

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5190233E-03  (-0.5195396E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0297652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597  0.6597

  free energy =  -0.180614327095E+04  energy without entropy=  -0.180614327095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2889: real time      0.2906
  RMM-DIIS:  cpu time      0.8678: real time      0.8739
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2837: real time      1.2923

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2597774E-04  (-0.5048681E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0297652 magnetization 

  free energy =  -0.180614329693E+04  energy without entropy=  -0.180614329693E+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      0.5829: real time      0.5864
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.14329693 eV

  energy  without entropy=    -1806.14329693  energy(sigma->0) =    -1806.14329693
 
 d Force = 0.1256275E+00[ 0.520E-01, 0.199E+00]  d Energy = 0.1259181E+00-0.291E-03
 d Force = 0.6808939E-01[-0.241E+00, 0.377E+00]  d Ewald  = 0.6825657E-01-0.167E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0978: real time      0.1068


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.015048    1.269669
  FORCE total and by dimension   21.991313    2.615252
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0009: real time      0.0009

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.143297  see above
  kinetic energy EKIN   =        15.812486
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.330811 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2082: real time      0.2350
    FEWALD:  cpu time      0.0126: real time      0.0126

 real space projection operators:
  total allocation   :     135933.98 KBytes
  max/ min on nodes  :       6973.84       4335.54

    ORTHCH:  cpu time      0.2266: real time      0.2279
     LOOP+:  cpu time      8.9391: real time      9.0645


--------------------------------------- Iteration    785(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7706: real time      2.7905
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8948: real time      2.9155

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1267571E+00  (-0.3053885E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0261706 magnetization 

  free energy =  -0.180627002800E+04  energy without entropy=  -0.180627002800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.0617: real time      1.0690
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4760: real time      1.4860

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1918362E-02  (-0.2051343E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0267962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.180627194637E+04  energy without entropy=  -0.180627194637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.2056: real time      1.2142
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6293

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4959714E-03  (-0.4995053E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0270614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6859
  0.6859  0.6859

  free energy =  -0.180627244234E+04  energy without entropy=  -0.180627244234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2345: real time      0.2360
  RMM-DIIS:  cpu time      0.9226: real time      0.9288
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2845: real time      1.2929

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2201437E-04  (-0.5345472E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0270614 magnetization 

  free energy =  -0.180627246435E+04  energy without entropy=  -0.180627246435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5825: real time      0.5911
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.27246435 eV

  energy  without entropy=    -1806.27246435  energy(sigma->0) =    -1806.27246435
 
 d Force = 0.1287934E+00[ 0.538E-01, 0.204E+00]  d Energy = 0.1291674E+00-0.374E-03
 d Force = 0.3265052E-01[-0.283E+00, 0.348E+00]  d Ewald  = 0.3281214E-01-0.162E-03


--------------------------------------------------------------------------------------------------------


    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     3.033129    1.262365
  FORCE total and by dimension   21.864803    2.551727
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.272464  see above
  kinetic energy EKIN   =        15.941024
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.331440 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1982: real time      0.2346
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135920.17 KBytes
  max/ min on nodes  :       6974.97       4334.13

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.6232: real time      8.7335


--------------------------------------- Iteration    786(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7585: real time      2.7774
       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      2.8819: real time      2.9016

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1250979E+00  (-0.3058655E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0232487 magnetization 

  free energy =  -0.180639754027E+04  energy without entropy=  -0.180639754027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0209: real time      1.0283
    ORTHCH:  cpu time      0.0571: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4349: real time      1.4451

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1905161E-02  (-0.2056370E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0242132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.6351

  free energy =  -0.180639944543E+04  energy without entropy=  -0.180639944543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2910: real time      0.2927
  RMM-DIIS:  cpu time      1.2009: real time      1.2093
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6716: real time      1.6830

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4971762E-03  (-0.5007833E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0247104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7215
  0.7215  0.7215

  free energy =  -0.180639994260E+04  energy without entropy=  -0.180639994260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      0.9619: real time      0.9753
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3226: real time      1.3382

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.1927427E-04  (-0.5518706E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0247104 magnetization 

  free energy =  -0.180639996188E+04  energy without entropy=  -0.180639996188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5809: real time      0.5844
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0491: 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  =     -1806.39996188 eV

  energy  without entropy=    -1806.39996188  energy(sigma->0) =    -1806.39996188
 
 d Force = 0.1271569E+00[ 0.508E-01, 0.204E+00]  d Energy = 0.1274975E+00-0.341E-03
 d Force =-0.3593992E-01[-0.358E+00, 0.287E+00]  d Ewald  =-0.3575970E-01-0.180E-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     3.045422    1.255345
  FORCE total and by dimension   21.743220    2.529683
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.399962  see above
  kinetic energy EKIN   =        16.067947
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.332015 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1931: real time      0.2002
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135934.99 KBytes
  max/ min on nodes  :       6974.47       4335.35

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.6505: real time      8.7247


--------------------------------------- Iteration    787(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7470: real time      2.7662
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8696: real time      2.8896

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1188930E+00  (-0.3147922E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0211830 magnetization 

  free energy =  -0.180651883559E+04  energy without entropy=  -0.180651883559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      1.0194: real time      1.0264
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1937714E-02  (-0.2106144E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0217847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  0.6296

  free energy =  -0.180652077330E+04  energy without entropy=  -0.180652077330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.1970: real time      1.2079
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6082: real time      1.6217

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4958348E-03  (-0.4994583E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0220024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7400
  0.7400  0.7400

  free energy =  -0.180652126914E+04  energy without entropy=  -0.180652126914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.9067: real time      0.9145
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2665: real time      1.2766

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.1752290E-04  (-0.5679893E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0220024 magnetization 

  free energy =  -0.180652128666E+04  energy without entropy=  -0.180652128666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5842: real time      0.5875
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1806.52128666 eV

  energy  without entropy=    -1806.52128666  energy(sigma->0) =    -1806.52128666
 
 d Force = 0.1209263E+00[ 0.432E-01, 0.199E+00]  d Energy = 0.1213248E+00-0.398E-03
 d Force =-0.1351703E+00[-0.464E+00, 0.194E+00]  d Ewald  =-0.1349839E+00-0.186E-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     3.057028    1.249285
  FORCE total and by dimension   21.638245    2.601453
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.521287  see above
  kinetic energy EKIN   =        16.188686
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.332600 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1855: real time      0.2385
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135936.51 KBytes
  max/ min on nodes  :       6972.84       4335.04

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.5193: real time      8.6360


--------------------------------------- Iteration    788(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8287: real time      2.8562
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9535: real time      2.9818

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1085889E+00  (-0.2389928E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0181865 magnetization 

  free energy =  -0.180662985807E+04  energy without entropy=  -0.180662985807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0826: real time      1.0900
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4941: real time      1.5041

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.2055765E-02  (-0.2223462E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0190789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.180663191384E+04  energy without entropy=  -0.180663191384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      1.2123: real time      1.2210
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6242: real time      1.6354

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5931152E-03  (-0.5969509E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0195823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7492
  0.7492  0.7492

  free energy =  -0.180663250695E+04  energy without entropy=  -0.180663250695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      0.8940: real time      0.9013
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2543: real time      1.2639

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.2473004E-04  (-0.6032776E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0195823 magnetization 

  free energy =  -0.180663253168E+04  energy without entropy=  -0.180663253168E+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      0.6780: real time      0.6818
    FORCOR:  cpu time      0.1009: real time      0.1014
    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  =     -1806.63253168 eV

  energy  without entropy=    -1806.63253168  energy(sigma->0) =    -1806.63253168
 
 d Force = 0.1108549E+00[ 0.322E-01, 0.190E+00]  d Energy = 0.1112450E+00-0.390E-03
 d Force =-0.2611535E+00[-0.596E+00, 0.734E-01]  d Ewald  =-0.2609577E+00-0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     3.067016    1.243956
  FORCE total and by dimension   21.545946    2.671099
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.632532  see above
  kinetic energy EKIN   =        16.299396
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.333136 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2058: real time      0.2279
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135949.83 KBytes
  max/ min on nodes  :       6971.38       4336.27

    ORTHCH:  cpu time      0.2596: real time      0.2615
     LOOP+:  cpu time      8.8208: real time      8.9486


--------------------------------------- Iteration    789(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0642
    SETDIJ:  cpu time      0.0136: real time      0.0140
     EDDAV:  cpu time      3.0618: real time      3.0858
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0550: real time      0.0554
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1965: real time      3.2221

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9560270E-01  (-0.2851336E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0161790 magnetization 

  free energy =  -0.180672810965E+04  energy without entropy=  -0.180672810965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0703: real time      0.0760
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2422: real time      0.2439
  RMM-DIIS:  cpu time      1.0478: real time      1.0554
    ORTHCH:  cpu time      0.0578: real time      0.0582
       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      1.4846: real time      1.5005

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2046170E-02  (-0.2195697E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0166990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6715
  0.6715

  free energy =  -0.180673015582E+04  energy without entropy=  -0.180673015582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2350: real time      0.2366
  RMM-DIIS:  cpu time      1.2142: real time      1.2228
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6320: real time      1.6435

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5788829E-03  (-0.5769752E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0170098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7206
  0.7206  0.7206

  free energy =  -0.180673073470E+04  energy without entropy=  -0.180673073470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2335: real time      0.2349
  RMM-DIIS:  cpu time      0.8997: real time      0.9060
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2628: real time      1.2714

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.2963288E-04  (-0.5958945E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0170098 magnetization 

  free energy =  -0.180673076434E+04  energy without entropy=  -0.180673076434E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5878: real time      0.5911
    FORCOR:  cpu time      0.1008: real time      0.1014
    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  =     -1806.73076434 eV

  energy  without entropy=    -1806.73076434  energy(sigma->0) =    -1806.73076434
 
 d Force = 0.9784356E-01[ 0.184E-01, 0.177E+00]  d Energy = 0.9823265E-01-0.389E-03
 d Force =-0.4092344E+00[-0.749E+00,-0.700E-01]  d Ewald  =-0.4090266E+00-0.208E-03


--------------------------------------------------------------------------------------------------------


    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     3.079225    1.239781
  FORCE total and by dimension   21.473639    2.739931
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.730764  see above
  kinetic energy EKIN   =        16.397146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.333618 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1961: real time      0.2019
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135948.62 KBytes
  max/ min on nodes  :       6970.20       4337.25

    ORTHCH:  cpu time      0.2260: real time      0.2274
     LOOP+:  cpu time      8.9320: real time      9.0086


--------------------------------------- Iteration    790(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9490: real time      2.9699
       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      3.0738: real time      3.0956

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8082206E-01  (-0.2894057E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0131598 magnetization 

  free energy =  -0.180681155676E+04  energy without entropy=  -0.180681155676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      1.0202: real time      1.0270
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.4361: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1865896E-02  (-0.1970315E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0142771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6658
  0.6658

  free energy =  -0.180681342266E+04  energy without entropy=  -0.180681342266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.2029: real time      1.2111
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6277

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4911910E-03  (-0.4928146E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0148950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.6538  0.6538

  free energy =  -0.180681391385E+04  energy without entropy=  -0.180681391385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      0.8568: real time      0.8628
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2159: real time      1.2243

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.3019482E-04  (-0.5126272E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0148950 magnetization 

  free energy =  -0.180681394404E+04  energy without entropy=  -0.180681394404E+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      0.5795: real time      0.5827
    FORCOR:  cpu time      0.1007: real time      0.1010
    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  =     -1806.81394404 eV

  energy  without entropy=    -1806.81394404  energy(sigma->0) =    -1806.81394404
 
 d Force = 0.8275251E-01[ 0.271E-02, 0.163E+00]  d Energy = 0.8317971E-01-0.427E-03
 d Force =-0.5738058E+00[-0.917E+00,-0.231E+00]  d Ewald  =-0.5735799E+00-0.226E-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     3.090919    1.236549
  FORCE total and by dimension   21.417656    2.804848
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.813944  see above
  kinetic energy EKIN   =        16.479849
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.334095 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   413.751
 mean temperature <T/S>/<1/S>  :   413.751

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1915: real time      0.2496
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135956.05 KBytes
  max/ min on nodes  :       6969.92       4337.76

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.6804: real time      8.8073


--------------------------------------- Iteration    791(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8510: real time      2.8843
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9735: real time      3.0076

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6423825E-01  (-0.2452588E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0120008 magnetization 

  free energy =  -0.180687815210E+04  energy without entropy=  -0.180687815210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0845
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2322
  RMM-DIIS:  cpu time      1.0176: real time      1.0247
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4527: real time      1.4627

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1794668E-02  (-0.1900215E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0124476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  0.6613

  free energy =  -0.180687994677E+04  energy without entropy=  -0.180687994677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2939: real time      0.2959
  RMM-DIIS:  cpu time      1.3235: real time      1.3355
    ORTHCH:  cpu time      0.0603: real time      0.0607
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0616: real time      0.0620
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8137: real time      1.8288

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5033308E-03  (-0.5050427E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0126503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6483
  0.6483  0.6483

  free energy =  -0.180688045010E+04  energy without entropy=  -0.180688045010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0678: real time      0.0685
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2858: real time      0.2876
  RMM-DIIS:  cpu time      0.9237: real time      0.9302
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3508: real time      1.3602

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2721555E-04  (-0.4843656E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0126503 magnetization 

  free energy =  -0.180688047732E+04  energy without entropy=  -0.180688047732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0565: real time      0.0568
    FORLOC:  cpu time      0.0417: real time      0.0418
    FORNL :  cpu time      0.6181: real time      0.6217
    FORCOR:  cpu time      0.1053: real time      0.1057
    FORHAR:  cpu time      0.0526: 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  =     -1806.88047732 eV

  energy  without entropy=    -1806.88047732  energy(sigma->0) =    -1806.88047732
 
 d Force = 0.6609821E-01[-0.145E-01, 0.147E+00]  d Energy = 0.6653327E-01-0.435E-03
 d Force =-0.7489895E+00[-0.109E+01,-0.403E+00]  d Ewald  =-0.7487429E+00-0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: 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     3.105385    1.234397
  FORCE total and by dimension   21.380381    2.868629
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.880477  see above
  kinetic energy EKIN   =        16.545945
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.334533 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1915: real time      0.2236
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135951.59 KBytes
  max/ min on nodes  :       6968.84       4337.20

    ORTHCH:  cpu time      0.2333: real time      0.2346
     LOOP+:  cpu time      8.9976: real time      9.1201


--------------------------------------- Iteration    792(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8269: real time      2.8468
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9512: real time      2.9720

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4629716E-01  (-0.2698249E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0099779 magnetization 

  free energy =  -0.180692674727E+04  energy without entropy=  -0.180692674727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2354: real time      0.2370
  RMM-DIIS:  cpu time      1.0224: real time      1.0295
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4398: real time      1.4494

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2024350E-02  (-0.2147759E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0105657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

  free energy =  -0.180692877162E+04  energy without entropy=  -0.180692877162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2370: real time      0.2387
  RMM-DIIS:  cpu time      1.2594: real time      1.2687
    ORTHCH:  cpu time      0.0571: real time      0.0573
       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      1.6773: real time      1.6893

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5586226E-03  (-0.5642160E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0109011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550  0.6550

  free energy =  -0.180692933024E+04  energy without entropy=  -0.180692933024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2448: real time      0.2463
  RMM-DIIS:  cpu time      0.8720: real time      0.8781
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2459: real time      1.2544

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2628418E-04  (-0.5482631E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0109011 magnetization 

  free energy =  -0.180692935652E+04  energy without entropy=  -0.180692935652E+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      0.5816: real time      0.5853
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1806.92935652 eV

  energy  without entropy=    -1806.92935652  energy(sigma->0) =    -1806.92935652
 
 d Force = 0.4843014E-01[-0.326E-01, 0.129E+00]  d Energy = 0.4887921E-01-0.449E-03
 d Force =-0.9283213E+00[-0.128E+01,-0.581E+00]  d Ewald  =-0.9280642E+00-0.257E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     3.120293    1.233052
  FORCE total and by dimension   21.357094    2.927477
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.929357  see above
  kinetic energy EKIN   =        16.594411
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.334946 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1893: real time      0.2332
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135958.51 KBytes
  max/ min on nodes  :       6968.53       4338.99

    ORTHCH:  cpu time      0.2249: real time      0.2265
     LOOP+:  cpu time      8.6529: real time      8.7679


--------------------------------------- Iteration    793(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8471: real time      2.8681
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9723: real time      2.9940

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2864810E-01  (-0.2385683E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0088240 magnetization 

  free energy =  -0.180695797833E+04  energy without entropy=  -0.180695797833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2420: real time      0.2438
  RMM-DIIS:  cpu time      1.1060: real time      1.1137
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5375: real time      1.5482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1754935E-02  (-0.1898334E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0090003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6127
  0.6127

  free energy =  -0.180695973327E+04  energy without entropy=  -0.180695973327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0877
    SETDIJ:  cpu time      0.0153: real time      0.0153
    EDDIAG:  cpu time      0.2855: real time      0.2874
  RMM-DIIS:  cpu time      1.2878: real time      1.2982
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7871: real time      1.8005

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4995686E-03  (-0.5086189E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0090448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984  0.6984

  free energy =  -0.180696023284E+04  energy without entropy=  -0.180696023284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      0.8823: real time      0.8884
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2465: real time      1.2549

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.1541232E-04  (-0.5117415E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0090448 magnetization 

  free energy =  -0.180696024825E+04  energy without entropy=  -0.180696024825E+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      0.5864: real time      0.5896
    FORCOR:  cpu time      0.1019: real time      0.1023
    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  =     -1806.96024825 eV

  energy  without entropy=    -1806.96024825  energy(sigma->0) =    -1806.96024825
 
 d Force = 0.3044609E-01[-0.508E-01, 0.112E+00]  d Energy = 0.3089173E-01-0.446E-03
 d Force =-0.1105161E+01[-0.145E+01,-0.758E+00]  d Ewald  =-0.1104901E+01-0.260E-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     3.135194    1.232569
  FORCE total and by dimension   21.348716    2.981273
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.960248  see above
  kinetic energy EKIN   =        16.624936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.335312 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1885: real time      0.2233
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135961.02 KBytes
  max/ min on nodes  :       6968.57       4341.03

    ORTHCH:  cpu time      0.2256: real time      0.2268
     LOOP+:  cpu time      8.8898: real time      8.9876


--------------------------------------- Iteration    794(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7877: real time      2.8072
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9114: real time      2.9318

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1098142E-01  (-0.2579001E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0067353 magnetization 

  free energy =  -0.180697121426E+04  energy without entropy=  -0.180697121426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      1.0155: real time      1.0228
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4304: real time      1.4403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1737521E-02  (-0.1933812E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0073886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398

  free energy =  -0.180697295178E+04  energy without entropy=  -0.180697295178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0792
    SETDIJ:  cpu time      0.0159: real time      0.0160
    EDDIAG:  cpu time      0.2413: real time      0.2429
  RMM-DIIS:  cpu time      1.2046: real time      1.2132
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6504: real time      1.6618

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4662614E-03  (-0.4765036E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0077918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7548
  0.7548  0.7548

  free energy =  -0.180697341804E+04  energy without entropy=  -0.180697341804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      0.8798: real time      0.8859
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2406: real time      1.2506

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.9017167E-05  (-0.5380353E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0077918 magnetization 

  free energy =  -0.180697342706E+04  energy without entropy=  -0.180697342706E+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      0.5821: real time      0.5853
    FORCOR:  cpu time      0.1011: real time      0.1016
    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  =     -1806.97342706 eV

  energy  without entropy=    -1806.97342706  energy(sigma->0) =    -1806.97342706
 
 d Force = 0.1275120E-01[-0.686E-01, 0.941E-01]  d Energy = 0.1317881E-01-0.428E-03
 d Force =-0.1272360E+01[-0.162E+01,-0.926E+00]  d Ewald  =-0.1272097E+01-0.263E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     3.151551    1.233018
  FORCE total and by dimension   21.356499    3.031254
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.973427  see above
  kinetic energy EKIN   =        16.637809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.335618 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1956: real time      0.2017
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135961.70 KBytes
  max/ min on nodes  :       6966.56       4342.98

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.5805: real time      8.6492


--------------------------------------- Iteration    795(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9170: real time      2.9372
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.0407: real time      3.0618

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5467801E-02  (-0.2153250E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0065035 magnetization 

  free energy =  -0.180696795024E+04  energy without entropy=  -0.180696795024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0192: real time      1.0264
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4315: real time      1.4414

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1591821E-02  (-0.1763552E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0065318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6525
  0.6525

  free energy =  -0.180696954206E+04  energy without entropy=  -0.180696954206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2507: real time      1.2593
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6601: real time      1.6715

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4325999E-03  (-0.4389034E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0064892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  0.7619  0.7619

  free energy =  -0.180696997466E+04  energy without entropy=  -0.180696997466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.8642: real time      0.8703
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2229: real time      1.2311

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1351598E-04  (-0.4882105E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0064892 magnetization 

  free energy =  -0.180696998818E+04  energy without entropy=  -0.180696998818E+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      0.5847: real time      0.5880
    FORCOR:  cpu time      0.1007: real time      0.1012
    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  =     -1806.96998818 eV

  energy  without entropy=    -1806.96998818  energy(sigma->0) =    -1806.96998818
 
 d Force =-0.3945006E-02[-0.851E-01, 0.773E-01]  d Energy =-0.3438881E-02-0.506E-03
 d Force =-0.1422457E+01[-0.177E+01,-0.108E+01]  d Ewald  =-0.1422207E+01-0.250E-03


--------------------------------------------------------------------------------------------------------


    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     3.170286    1.234465
  FORCE total and by dimension   21.381557    3.078363
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.969988  see above
  kinetic energy EKIN   =        16.634038
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.335950 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2114: real time      0.2179
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135952.92 KBytes
  max/ min on nodes  :       6965.14       4345.57

    ORTHCH:  cpu time      0.2541: real time      0.2554
     LOOP+:  cpu time      8.7517: real time      8.8192


--------------------------------------- Iteration    796(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7896: real time      2.8092
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9132: real time      2.9338

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2048410E-01  (-0.2120470E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0051083 magnetization 

  free energy =  -0.180694949056E+04  energy without entropy=  -0.180694949056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0645
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0166: real time      1.0235
    ORTHCH:  cpu time      0.0576: real time      0.0579
       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      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4300: real time      1.4443

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1733500E-02  (-0.1876580E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0054535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6709
  0.6709

  free energy =  -0.180695122406E+04  energy without entropy=  -0.180695122406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.2040: real time      1.2128
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6291

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4872509E-03  (-0.4923921E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0057152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  0.6948  0.6948

  free energy =  -0.180695171131E+04  energy without entropy=  -0.180695171131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2316: real time      0.2334
  RMM-DIIS:  cpu time      0.8561: real time      0.8621
    ORTHCH:  cpu time      0.0566: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2160: real time      1.2249

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.1863948E-04  (-0.4790399E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0057152 magnetization 

  free energy =  -0.180695172995E+04  energy without entropy=  -0.180695172995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5816: real time      0.5849
    FORCOR:  cpu time      0.1040: real time      0.1045
    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  =     -1806.95172995 eV

  energy  without entropy=    -1806.95172995  energy(sigma->0) =    -1806.95172995
 
 d Force =-0.1873459E-01[-0.996E-01, 0.621E-01]  d Energy =-0.1825822E-01-0.476E-03
 d Force =-0.1547595E+01[-0.189E+01,-0.121E+01]  d Ewald  =-0.1547371E+01-0.224E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0965


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.188012    1.236940
  FORCE total and by dimension   21.424426    3.119236
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.951730  see above
  kinetic energy EKIN   =        16.615531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.336199 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2025: real time      0.2317
    FEWALD:  cpu time      0.0171: real time      0.0172

 real space projection operators:
  total allocation   :     135950.34 KBytes
  max/ min on nodes  :       6963.41       4344.73

    ORTHCH:  cpu time      0.2731: real time      0.2746
     LOOP+:  cpu time      8.5924: real time      8.7067


--------------------------------------- Iteration    797(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.7288: real time      2.7488
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8553: real time      2.8761

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3272878E-01  (-0.2861333E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0046053 magnetization 

  free energy =  -0.180691898254E+04  energy without entropy=  -0.180691898254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      1.0171: real time      1.0245
    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      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4297: real time      1.4399

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1909802E-02  (-0.2006851E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0046512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800

  free energy =  -0.180692089234E+04  energy without entropy=  -0.180692089234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2315
  RMM-DIIS:  cpu time      1.1995: real time      1.2084
    ORTHCH:  cpu time      0.0564: real time      0.0567
       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      1.6083: real time      1.6202

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4837983E-03  (-0.4834624E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0047056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6765
  0.6765  0.6765

  free energy =  -0.180692137614E+04  energy without entropy=  -0.180692137614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      0.8737: real time      0.8800
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2302: real time      1.2390

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3288260E-04  (-0.5239210E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0047056 magnetization 

  free energy =  -0.180692140902E+04  energy without entropy=  -0.180692140902E+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      0.5857: real time      0.5890
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.92140902 eV

  energy  without entropy=    -1806.92140902  energy(sigma->0) =    -1806.92140902
 
 d Force =-0.3076069E-01[-0.111E+00, 0.495E-01]  d Energy =-0.3032093E-01-0.440E-03
 d Force =-0.1640176E+01[-0.197E+01,-0.131E+01]  d Ewald  =-0.1639993E+01-0.183E-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     3.206195    1.240752
  FORCE total and by dimension   21.490455    3.156486
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.921409  see above
  kinetic energy EKIN   =        16.585059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.336350 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2005: real time      0.2068
    FEWALD:  cpu time      0.0337: real time      0.0338

 real space projection operators:
  total allocation   :     135940.73 KBytes
  max/ min on nodes  :       6960.31       4343.39

    ORTHCH:  cpu time      0.2341: real time      0.2357
     LOOP+:  cpu time      8.5327: real time      8.6017


--------------------------------------- Iteration    798(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.0892: real time      3.1125
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0577: real time      0.0580
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.2199: real time      3.2441

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4082442E-01  (-0.2592757E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0036168 magnetization 

  free energy =  -0.180688055172E+04  energy without entropy=  -0.180688055172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0865
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2473: real time      0.2489
  RMM-DIIS:  cpu time      1.0655: real time      1.0739
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5254: real time      1.5368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1832295E-02  (-0.1934556E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0039273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373

  free energy =  -0.180688238401E+04  energy without entropy=  -0.180688238401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0688
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2897: real time      0.2914
  RMM-DIIS:  cpu time      1.2183: real time      1.2270
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6996: real time      1.7113

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4540646E-03  (-0.4594393E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0041461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  0.6262  0.6262

  free energy =  -0.180688283808E+04  energy without entropy=  -0.180688283808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0652
    SETDIJ:  cpu time      0.0099: real time      0.0241
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      0.8585: real time      0.8659
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2149: real time      1.2455

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.2642714E-04  (-0.4948468E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0041461 magnetization 

  free energy =  -0.180688286451E+04  energy without entropy=  -0.180688286451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5624: real time      1.1605
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1806.88286451 eV

  energy  without entropy=    -1806.88286451  energy(sigma->0) =    -1806.88286451
 
 d Force =-0.3903431E-01[-0.118E+00, 0.404E-01]  d Energy =-0.3854451E-01-0.490E-03
 d Force =-0.1693014E+01[-0.202E+01,-0.137E+01]  d Ewald  =-0.1692878E+01-0.136E-03


--------------------------------------------------------------------------------------------------------


    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     3.222592    1.245491
  FORCE total and by dimension   21.572542    3.186904
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.882865  see above
  kinetic energy EKIN   =        16.546361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.336503 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2329: real time      0.2396
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135952.05 KBytes
  max/ min on nodes  :       6962.37       4342.95

    ORTHCH:  cpu time      0.2783: real time      0.2798
     LOOP+:  cpu time      9.0771: real time      9.7666


--------------------------------------- Iteration    799(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8124: real time      2.8318
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9374: real time      2.9577

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4489530E-01  (-0.2927428E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0034541 magnetization 

  free energy =  -0.180683794278E+04  energy without entropy=  -0.180683794278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2470: real time      0.2485
  RMM-DIIS:  cpu time      1.0288: real time      1.0362
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4575: real time      1.4675

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2135840E-02  (-0.2254719E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0034686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5821
  0.5821

  free energy =  -0.180684007862E+04  energy without entropy=  -0.180684007862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2064: real time      1.2171
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6214: real time      1.6348

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5842755E-03  (-0.5903648E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0035792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583  0.6583

  free energy =  -0.180684066290E+04  energy without entropy=  -0.180684066290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8853: real time      0.8915
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2466: real time      1.2551

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.2582550E-04  (-0.5720948E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0035792 magnetization 

  free energy =  -0.180684068872E+04  energy without entropy=  -0.180684068872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.5840: real time      0.5873
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1806.84068872 eV

  energy  without entropy=    -1806.84068872  energy(sigma->0) =    -1806.84068872
 
 d Force =-0.4264729E-01[-0.121E+00, 0.356E-01]  d Energy =-0.4217578E-01-0.472E-03
 d Force =-0.1700080E+01[-0.202E+01,-0.138E+01]  d Ewald  =-0.1699991E+01-0.883E-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     3.237366    1.251090
  FORCE total and by dimension   21.669513    3.212412
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.840689  see above
  kinetic energy EKIN   =        16.504089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.336599 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1863: real time      0.2275
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135963.08 KBytes
  max/ min on nodes  :       6961.55       4341.95

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.6024: real time      8.7056


--------------------------------------- Iteration    800(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.9333: real time      2.9565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0592: real time      3.0833

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4299595E-01  (-0.3715466E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0032381 magnetization 

  free energy =  -0.180679766695E+04  energy without entropy=  -0.180679766695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0167: real time      1.0245
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4275: real time      1.4379

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2199453E-02  (-0.2377460E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0031587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5956
  0.5956

  free energy =  -0.180679986640E+04  energy without entropy=  -0.180679986640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.2084: real time      1.2196
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6175: real time      1.6315

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5882590E-03  (-0.5953699E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0033065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  0.7771  0.7771

  free energy =  -0.180680045466E+04  energy without entropy=  -0.180680045466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.9256: real time      0.9323
    ORTHCH:  cpu time      0.0571: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2852: real time      1.2945

 eigenvalue-minimisations  :  1343
 total energy-change (2. order) :-0.1838650E-04  (-0.6628124E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0033065 magnetization 

  free energy =  -0.180680047305E+04  energy without entropy=  -0.180680047305E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0391: real time      0.0392
    FORNL :  cpu time      0.5822: real time      0.5855
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.80047305 eV

  energy  without entropy=    -1806.80047305  energy(sigma->0) =    -1806.80047305
 
 d Force =-0.4062015E-01[-0.117E+00, 0.362E-01]  d Energy =-0.4021568E-01-0.404E-03
 d Force =-0.1657319E+01[-0.196E+01,-0.135E+01]  d Ewald  =-0.1657289E+01-0.303E-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     3.248752    1.256979
  FORCE total and by dimension   21.771517    3.231240
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.800473  see above
  kinetic energy EKIN   =        16.463853
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.336620 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   428.865
 mean temperature <T/S>/<1/S>  :   428.865

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1917: real time      0.2538
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135954.65 KBytes
  max/ min on nodes  :       6961.95       4343.12

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.7342: real time      8.8828


--------------------------------------- Iteration    801(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8523: real time      2.8742
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9775: real time      3.0002

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3476667E-01  (-0.2935590E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0029874 magnetization 

  free energy =  -0.180676568799E+04  energy without entropy=  -0.180676568799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2320: real time      0.2340
  RMM-DIIS:  cpu time      1.1347: real time      1.1432
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5637: real time      1.5757

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2032854E-02  (-0.2176249E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0027073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5870
  0.5870

  free energy =  -0.180676772085E+04  energy without entropy=  -0.180676772085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0653
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2593: real time      0.2611
  RMM-DIIS:  cpu time      1.3040: real time      1.3132
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0657: real time      0.1354
    MIXING:  cpu time      0.0056: real time      0.0206
    --------------------------------------------
      LOOP:  cpu time      1.7724: real time      1.8701

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5561001E-03  (-0.5606704E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0026122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  0.7626  0.7626

  free energy =  -0.180676827695E+04  energy without entropy=  -0.180676827695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1213: real time      0.6183
    SETDIJ:  cpu time      0.0118: real time      0.0127
    EDDIAG:  cpu time      0.2550: real time      0.2569
  RMM-DIIS:  cpu time      0.9462: real time      0.9556
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3928: real time      1.9024

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) :-0.2174881E-04  (-0.6088675E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0026122 magnetization 

  free energy =  -0.180676829870E+04  energy without entropy=  -0.180676829870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0537: real time      0.0540
    FORLOC:  cpu time      0.0395: real time      0.0397
    FORNL :  cpu time      0.6001: real time      0.6033
    FORCOR:  cpu time      0.1008: real time      0.1013
    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  =     -1806.76829870 eV

  energy  without entropy=    -1806.76829870  energy(sigma->0) =    -1806.76829870
 
 d Force =-0.3250581E-01[-0.108E+00, 0.428E-01]  d Energy =-0.3217435E-01-0.331E-03
 d Force =-0.1563465E+01[-0.186E+01,-0.127E+01]  d Ewald  =-0.1563487E+01 0.220E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: 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     3.256054    1.262622
  FORCE total and by dimension   21.869260    3.243399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.768299  see above
  kinetic energy EKIN   =        16.431710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.336588 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1932: real time      0.2036
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135949.76 KBytes
  max/ min on nodes  :       6963.57       4341.37

    ORTHCH:  cpu time      0.2274: real time      0.2288
     LOOP+:  cpu time      9.0778: real time      9.7404


--------------------------------------- Iteration    802(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8177: real time      2.8388
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9434: real time      2.9653

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2074556E-01  (-0.2894554E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0017846 magnetization 

  free energy =  -0.180674753139E+04  energy without entropy=  -0.180674753139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0217: real time      1.0287
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4349: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1969973E-02  (-0.2066340E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0018658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5980
  0.5980

  free energy =  -0.180674950136E+04  energy without entropy=  -0.180674950136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.2436: real time      1.2587
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6562: real time      1.6738

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5073083E-03  (-0.5073272E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0020282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6937
  0.6937  0.6937

  free energy =  -0.180675000867E+04  energy without entropy=  -0.180675000867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   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      0.2337
  RMM-DIIS:  cpu time      0.8610: real time      0.8670
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2206: real time      1.2294

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2891504E-04  (-0.5461589E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0020282 magnetization 

  free energy =  -0.180675003758E+04  energy without entropy=  -0.180675003758E+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      0.5805: real time      0.5837
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.75003758 eV

  energy  without entropy=    -1806.75003758  energy(sigma->0) =    -1806.75003758
 
 d Force =-0.1857034E-01[-0.924E-01, 0.553E-01]  d Energy =-0.1826111E-01-0.309E-03
 d Force =-0.1420350E+01[-0.171E+01,-0.113E+01]  d Ewald  =-0.1420406E+01 0.553E-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     3.257983    1.267220
  FORCE total and by dimension   21.948901    3.248455
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.750038  see above
  kinetic energy EKIN   =        16.413445
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.336592 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1932: real time      0.1999
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135929.27 KBytes
  max/ min on nodes  :       6963.31       4338.38

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.5977: real time      8.6808


--------------------------------------- Iteration    803(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7478: real time      2.7668
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8722: real time      2.8919

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1470437E-02  (-0.2979511E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0012026 magnetization 

  free energy =  -0.180674853823E+04  energy without entropy=  -0.180674853823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      1.0192: real time      1.0266
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4343: real time      1.4442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1872841E-02  (-0.1954465E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0011518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6709
  0.6709

  free energy =  -0.180675041107E+04  energy without entropy=  -0.180675041107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2328
  RMM-DIIS:  cpu time      1.2625: real time      1.2723
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6732: real time      1.6859

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4803274E-03  (-0.4776195E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0011639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6722
  0.6722  0.6722

  free energy =  -0.180675089140E+04  energy without entropy=  -0.180675089140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      0.8591: real time      0.8654
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2213: real time      1.2297

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3502578E-04  (-0.5062534E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0011639 magnetization 

  free energy =  -0.180675092643E+04  energy without entropy=  -0.180675092643E+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      0.5764: real time      0.5877
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1806.75092643 eV

  energy  without entropy=    -1806.75092643  energy(sigma->0) =    -1806.75092643
 
 d Force = 0.5509994E-03[-0.720E-01, 0.731E-01]  d Energy = 0.8888421E-03-0.338E-03
 d Force =-0.1233172E+01[-0.151E+01,-0.951E+00]  d Ewald  =-0.1233262E+01 0.894E-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     3.255721    1.269993
  FORCE total and by dimension   21.996931    3.248183
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.750926  see above
  kinetic energy EKIN   =        16.414201
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.336726 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1938: real time      0.2016
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135924.14 KBytes
  max/ min on nodes  :       6965.93       4336.48

    ORTHCH:  cpu time      0.2246: real time      0.2262
     LOOP+:  cpu time      8.5405: real time      8.6188


--------------------------------------- Iteration    804(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7557: real time      2.7752
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8778: real time      2.8982

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2073634E-01  (-0.2715123E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9994703 magnetization 

  free energy =  -0.180677162775E+04  energy without entropy=  -0.180677162775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2329: real time      0.2347
  RMM-DIIS:  cpu time      1.1328: real time      1.1408
    ORTHCH:  cpu time      0.0619: real time      0.0624
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0614: real time      0.0618
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5630: real time      1.5740

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2157486E-02  (-0.2247640E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -31.9999448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  0.6901

  free energy =  -0.180677378523E+04  energy without entropy=  -0.180677378523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0636
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2625: real time      0.2643
  RMM-DIIS:  cpu time      1.3568: real time      1.3689
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8135: real time      1.8286

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6300819E-03  (-0.6300315E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0003268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561  0.6561

  free energy =  -0.180677441531E+04  energy without entropy=  -0.180677441531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2462: real time      0.2478
  RMM-DIIS:  cpu time      0.9148: real time      0.9211
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2934: real time      1.3023

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.3989737E-04  (-0.5500309E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0003268 magnetization 

  free energy =  -0.180677445521E+04  energy without entropy=  -0.180677445521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0554
    FORLOC:  cpu time      0.0401: real time      0.0403
    FORNL :  cpu time      0.6046: real time      0.6080
    FORCOR:  cpu time      0.1035: 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  =     -1806.77445521 eV

  energy  without entropy=    -1806.77445521  energy(sigma->0) =    -1806.77445521
 
 d Force = 0.2322145E-01[-0.487E-01, 0.952E-01]  d Energy = 0.2352878E-01-0.307E-03
 d Force =-0.1010671E+01[-0.129E+01,-0.733E+00]  d Ewald  =-0.1010778E+01 0.107E-03


--------------------------------------------------------------------------------------------------------


    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     3.274879    1.270443
  FORCE total and by dimension   22.004716    3.240091
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.774455  see above
  kinetic energy EKIN   =        16.437496
  kin. lattice  EKIN_LAT=         0.000000  (temperature  425.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.336959 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2229: real time      0.2647
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135933.62 KBytes
  max/ min on nodes  :       6965.62       4334.92

    ORTHCH:  cpu time      0.2290: real time      0.2305
     LOOP+:  cpu time      8.9605: real time      9.0684


--------------------------------------- Iteration    805(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8460: real time      2.8659
       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      2.9710: real time      2.9917

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4481168E-01  (-0.4092024E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9986874 magnetization 

  free energy =  -0.180681922699E+04  energy without entropy=  -0.180681922699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0924: real time      0.0930
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0219: real time      1.0287
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4658: real time      1.4752

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2227254E-02  (-0.2309035E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9989048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468

  free energy =  -0.180682145425E+04  energy without entropy=  -0.180682145425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.2260: real time      1.2351
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6377: real time      1.6493

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5799436E-03  (-0.5768923E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9990546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432  0.6432

  free energy =  -0.180682203419E+04  energy without entropy=  -0.180682203419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2336: real time      0.2352
  RMM-DIIS:  cpu time      0.8716: real time      0.8779
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2324: real time      1.2411

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3959848E-04  (-0.5705158E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -31.9990546 magnetization 

  free energy =  -0.180682207379E+04  energy without entropy=  -0.180682207379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0380: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5874
    FORCOR:  cpu time      0.1000: 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  =     -1806.82207379 eV

  energy  without entropy=    -1806.82207379  energy(sigma->0) =    -1806.82207379
 
 d Force = 0.4735964E-01[-0.243E-01, 0.119E+00]  d Energy = 0.4761858E-01-0.259E-03
 d Force =-0.7641885E+00[-0.104E+01,-0.488E+00]  d Ewald  =-0.7643028E+00 0.114E-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     3.370772    1.268266
  FORCE total and by dimension   21.967015    3.226026
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.822074  see above
  kinetic energy EKIN   =        16.484779
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.337295 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1878: real time      0.2215
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135936.23 KBytes
  max/ min on nodes  :       6962.41       4333.46

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.6446: real time      8.7622


--------------------------------------- Iteration    806(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8797: real time      2.8993
       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      3.0031: real time      3.0236

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6865774E-01  (-0.3000102E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9969032 magnetization 

  free energy =  -0.180689069193E+04  energy without entropy=  -0.180689069193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2362: real time      0.2376
  RMM-DIIS:  cpu time      1.0242: real time      1.0311
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4409: real time      1.4507

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1930235E-02  (-0.2012912E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9974509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5512
  0.5512

  free energy =  -0.180689262216E+04  energy without entropy=  -0.180689262216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2376: real time      0.2390
  RMM-DIIS:  cpu time      1.2020: real time      1.2103
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6185: real time      1.6294

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5352337E-03  (-0.5375849E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9977532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6229
  0.6229  0.6229

  free energy =  -0.180689315740E+04  energy without entropy=  -0.180689315740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2353: real time      0.2368
  RMM-DIIS:  cpu time      0.9004: real time      0.9063
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2636: real time      1.2719

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2890948E-04  (-0.5054392E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9977532 magnetization 

  free energy =  -0.180689318631E+04  energy without entropy=  -0.180689318631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1004: real time      0.1009
    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  =     -1806.89318631 eV

  energy  without entropy=    -1806.89318631  energy(sigma->0) =    -1806.89318631
 
 d Force = 0.7078863E-01[-0.125E-02, 0.143E+00]  d Energy = 0.7111252E-01-0.324E-03
 d Force =-0.5071277E+00[-0.785E+00,-0.230E+00]  d Ewald  =-0.5072327E+00 0.105E-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     3.388216    1.263590
  FORCE total and by dimension   21.886014    3.204916
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.893186  see above
  kinetic energy EKIN   =        16.555340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  428.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.337847 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1942: real time      0.2011
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135942.24 KBytes
  max/ min on nodes  :       6961.83       4332.22

    ORTHCH:  cpu time      0.2312: real time      0.2325
     LOOP+:  cpu time      8.6778: real time      8.7442


--------------------------------------- Iteration    807(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0729
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.9255: real time      2.9464
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0608: real time      3.0825

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.8856190E-01  (-0.3093517E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9953464 magnetization 

  free energy =  -0.180698171930E+04  energy without entropy=  -0.180698171930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      1.0162: real time      1.0238
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4292: real time      1.4394

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2051399E-02  (-0.2177895E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9958081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5333
  0.5333

  free energy =  -0.180698377070E+04  energy without entropy=  -0.180698377070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.2072: real time      1.2160
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6188: real time      1.6302

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5715341E-03  (-0.5777064E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9959981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7260
  0.7260  0.7260

  free energy =  -0.180698434223E+04  energy without entropy=  -0.180698434223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      0.8999: real time      0.9063
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2595: real time      1.2683

 eigenvalue-minimisations  :  1294
 total energy-change (2. order) :-0.2241058E-04  (-0.5917092E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9959981 magnetization 

  free energy =  -0.180698436464E+04  energy without entropy=  -0.180698436464E+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      0.5865: real time      0.5899
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1806.98436464 eV

  energy  without entropy=    -1806.98436464  energy(sigma->0) =    -1806.98436464
 
 d Force = 0.9093704E-01[ 0.178E-01, 0.164E+00]  d Energy = 0.9117834E-01-0.241E-03
 d Force =-0.2534805E+00[-0.536E+00, 0.293E-01]  d Ewald  =-0.2535829E+00 0.102E-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     3.431804    1.256222
  FORCE total and by dimension   21.758403    3.176951
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.984365  see above
  kinetic energy EKIN   =        16.645900
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.338465 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.1871: real time      0.2477
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135938.79 KBytes
  max/ min on nodes  :       6960.69       4330.50

    ORTHCH:  cpu time      0.2608: real time      0.2623
     LOOP+:  cpu time      8.7501: real time      8.8737


--------------------------------------- Iteration    808(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7268: real time      2.7456
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8523: real time      2.8719

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1031363E+00  (-0.3301911E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9925753 magnetization 

  free energy =  -0.180708747849E+04  energy without entropy=  -0.180708747849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0619
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2342: real time      0.2356
  RMM-DIIS:  cpu time      1.0160: real time      1.0231
    ORTHCH:  cpu time      0.0727: real time      0.0731
       DOS:  cpu time      0.0058: real time      0.0058
    CHARGE:  cpu time      0.0733: real time      0.0752
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4743: real time      1.4875

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1976546E-02  (-0.2092312E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9936400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5931
  0.5931

  free energy =  -0.180708945504E+04  energy without entropy=  -0.180708945504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.2623: real time      1.2713
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0489: real time      0.0491
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6741: real time      1.6857

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5538437E-03  (-0.5520571E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9943295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7543
  0.7543  0.7543

  free energy =  -0.180709000888E+04  energy without entropy=  -0.180709000888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      0.8832: real time      0.8897
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2436: real time      1.2524

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.2839762E-04  (-0.5721621E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9943295 magnetization 

  free energy =  -0.180709003728E+04  energy without entropy=  -0.180709003728E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1807.09003728 eV

  energy  without entropy=    -1807.09003728  energy(sigma->0) =    -1807.09003728
 
 d Force = 0.1053512E+00[ 0.306E-01, 0.180E+00]  d Energy = 0.1056726E+00-0.321E-03
 d Force =-0.1687412E-01[-0.308E+00, 0.274E+00]  d Ewald  =-0.1697017E-01 0.961E-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     3.587479    1.246996
  FORCE total and by dimension   21.598601    3.142862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.090037  see above
  kinetic energy EKIN   =        16.750760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  433.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.339277 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1941: real time      0.2008
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135944.29 KBytes
  max/ min on nodes  :       6962.88       4330.98

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.5904: real time      8.6795


--------------------------------------- Iteration    809(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8621: real time      2.8816
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9856: real time      3.0059

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1097572E+00  (-0.3912202E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9909018 magnetization 

  free energy =  -0.180719976608E+04  energy without entropy=  -0.180719976608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2335: real time      0.2351
  RMM-DIIS:  cpu time      1.0583: real time      1.0656
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4749: real time      1.4850

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2156593E-02  (-0.2251239E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9918548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6424
  0.6424

  free energy =  -0.180720192267E+04  energy without entropy=  -0.180720192267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2337
  RMM-DIIS:  cpu time      1.3446: real time      1.3568
    ORTHCH:  cpu time      0.0641: real time      0.0648
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0641: real time      0.0645
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7784: real time      1.7940

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5344669E-03  (-0.5296900E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9923252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777  0.6777

  free energy =  -0.180720245714E+04  energy without entropy=  -0.180720245714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0642
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2744: real time      0.2769
  RMM-DIIS:  cpu time      0.9972: real time      1.0064
    ORTHCH:  cpu time      0.0643: real time      0.0647
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.4136: real time      1.4264

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.3762757E-04  (-0.5755391E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9923252 magnetization 

  free energy =  -0.180720249477E+04  energy without entropy=  -0.180720249477E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0641: real time      0.0646
    FORLOC:  cpu time      0.0468: real time      0.0472
    FORNL :  cpu time      0.6914: real time      0.6960
    FORCOR:  cpu time      0.1165: real time      0.1170
    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  =     -1807.20249477 eV

  energy  without entropy=    -1807.20249477  energy(sigma->0) =    -1807.20249477
 
 d Force = 0.1121525E+00[ 0.353E-01, 0.189E+00]  d Energy = 0.1124575E+00-0.305E-03
 d Force = 0.1909694E+00[-0.110E+00, 0.492E+00]  d Ewald  = 0.1908792E+00 0.902E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0844: 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     3.703197    1.236737
  FORCE total and by dimension   21.420912    3.100805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.202495  see above
  kinetic energy EKIN   =        16.862351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.340144 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.2149: real time      0.2240
    FEWALD:  cpu time      0.0084: real time      0.0085

 real space projection operators:
  total allocation   :     135933.78 KBytes
  max/ min on nodes  :       6963.47       4329.30

    ORTHCH:  cpu time      0.2557: real time      0.2577
     LOOP+:  cpu time      9.2202: real time      9.3081


--------------------------------------- Iteration    810(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0644
    SETDIJ:  cpu time      0.0139: real time      0.0143
     EDDAV:  cpu time      3.1882: real time      3.2182
       DOS:  cpu time      0.0024: real time      0.0025
    CHARGE:  cpu time      0.0951: real time      0.0958
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.3664: real time      3.3980

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1081663E+00  (-0.2180608E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9882838 magnetization 

  free energy =  -0.180731062345E+04  energy without entropy=  -0.180731062345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0652
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2811: real time      0.2830
  RMM-DIIS:  cpu time      1.1647: real time      1.1759
    ORTHCH:  cpu time      0.0640: real time      0.0644
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0639: real time      0.0643
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6535: real time      1.6680

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.2008715E-02  (-0.2080900E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9898291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7053
  0.7053

  free energy =  -0.180731263216E+04  energy without entropy=  -0.180731263216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0637
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2723: real time      0.2745
  RMM-DIIS:  cpu time      1.3806: real time      1.3932
    ORTHCH:  cpu time      0.0650: real time      0.0654
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0645: real time      0.0652
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8610: real time      1.8780

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5832728E-03  (-0.5795090E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9906157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6520
  0.6520  0.6520

  free energy =  -0.180731321544E+04  energy without entropy=  -0.180731321544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2711: real time      0.2738
  RMM-DIIS:  cpu time      0.9897: real time      0.9988
    ORTHCH:  cpu time      0.0649: real time      0.0653
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.4036: real time      1.4165

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.4194473E-04  (-0.5143490E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9906157 magnetization 

  free energy =  -0.180731325738E+04  energy without entropy=  -0.180731325738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0642: real time      0.0646
    FORLOC:  cpu time      0.0465: real time      0.0467
    FORNL :  cpu time      0.6869: real time      0.6919
    FORCOR:  cpu time      0.1161: real time      0.1166
    FORHAR:  cpu time      0.0599: real time      0.0601
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.31325738 eV

  energy  without entropy=    -1807.31325738  energy(sigma->0) =    -1807.31325738
 
 d Force = 0.1104508E+00[ 0.317E-01, 0.189E+00]  d Energy = 0.1107626E+00-0.312E-03
 d Force = 0.3614694E+00[ 0.483E-01, 0.675E+00]  d Ewald  = 0.3613798E+00 0.897E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0845: 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     3.770525    1.226535
  FORCE total and by dimension   21.244202    3.112227
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.313257  see above
  kinetic energy EKIN   =        16.972219
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.341039 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   429.425
 mean temperature <T/S>/<1/S>  :   429.425

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.2225: real time      0.2366
    FEWALD:  cpu time      0.0092: real time      0.0092

 real space projection operators:
  total allocation   :     135924.93 KBytes
  max/ min on nodes  :       6961.45       4327.77

    ORTHCH:  cpu time      0.2558: real time      0.2574
     LOOP+:  cpu time      9.8560: real time      9.9594


--------------------------------------- Iteration    811(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.9968: real time      3.0512
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0541: real time      0.0543
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1288: real time      3.1840

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9737809E-01  (-0.2890848E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9873365 magnetization 

  free energy =  -0.180741059353E+04  energy without entropy=  -0.180741059353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2415: real time      0.2430
  RMM-DIIS:  cpu time      1.0436: real time      1.0513
    ORTHCH:  cpu time      0.0606: real time      0.0609
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4738: real time      1.4842

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2126248E-02  (-0.2237871E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9884598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6876
  0.6876

  free energy =  -0.180741271978E+04  energy without entropy=  -0.180741271978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      1.2444: real time      1.2535
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      1.6594: real time      1.6711

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5802366E-03  (-0.5795158E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9890220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6095  0.6095

  free energy =  -0.180741330002E+04  energy without entropy=  -0.180741330002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2326: real time      0.2342
  RMM-DIIS:  cpu time      0.9066: real time      0.9128
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2676: real time      1.2763

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3855696E-04  (-0.5657399E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9890220 magnetization 

  free energy =  -0.180741333857E+04  energy without entropy=  -0.180741333857E+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      0.5856: real time      0.5890
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1807.41333857 eV

  energy  without entropy=    -1807.41333857  energy(sigma->0) =    -1807.41333857
 
 d Force = 0.9981698E-01[ 0.187E-01, 0.181E+00]  d Energy = 0.1000812E+00-0.264E-03
 d Force = 0.4896452E+00[ 0.164E+00, 0.815E+00]  d Ewald  = 0.4895451E+00 0.100E-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     3.783635    1.217104
  FORCE total and by dimension   21.080854    3.161936
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.413339  see above
  kinetic energy EKIN   =        17.071481
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.341858 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1864: real time      0.2269
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135926.42 KBytes
  max/ min on nodes  :       6962.18       4325.62

    ORTHCH:  cpu time      0.2256: real time      0.2271
     LOOP+:  cpu time      8.8746: real time      9.0125


--------------------------------------- Iteration    812(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8302: real time      2.8507
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9538: real time      2.9752

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7851854E-01  (-0.2935780E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9862266 magnetization 

  free energy =  -0.180749181856E+04  energy without entropy=  -0.180749181856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0990: real time      0.0997
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2335: real time      0.2351
  RMM-DIIS:  cpu time      1.0208: real time      1.0281
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4744: real time      1.4847

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1946414E-02  (-0.2025755E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9872828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.5942

  free energy =  -0.180749376497E+04  energy without entropy=  -0.180749376497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2375: real time      0.2419
  RMM-DIIS:  cpu time      1.2479: real time      1.2573
    ORTHCH:  cpu time      0.0563: real time      0.0566
       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      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6650: real time      1.6800

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4945657E-03  (-0.4927351E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9877947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551  0.6551

  free energy =  -0.180749425954E+04  energy without entropy=  -0.180749425954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      0.8592: real time      0.8664
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2227: real time      1.2323

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3405970E-04  (-0.5102312E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9877947 magnetization 

  free energy =  -0.180749429360E+04  energy without entropy=  -0.180749429360E+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      0.5812: real time      0.5847
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1807.49429360 eV

  energy  without entropy=    -1807.49429360  energy(sigma->0) =    -1807.49429360
 
 d Force = 0.8060165E-01[-0.231E-02, 0.164E+00]  d Energy = 0.8095502E-01-0.353E-03
 d Force = 0.5744675E+00[ 0.237E+00, 0.912E+00]  d Ewald  = 0.5743572E+00 0.110E-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     3.741589    1.209675
  FORCE total and by dimension   20.952183    3.161276
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.494294  see above
  kinetic energy EKIN   =        17.151608
  kin. lattice  EKIN_LAT=         0.000000  (temperature  443.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.342685 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.1909: real time      0.2059
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135933.34 KBytes
  max/ min on nodes  :       6962.41       4326.82

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.6564: real time      8.7415


--------------------------------------- Iteration    813(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9141: real time      2.9364
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0629: real time      0.0633
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.0509: real time      3.0742

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.5239549E-01  (-0.2586370E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9848779 magnetization 

  free energy =  -0.180754665503E+04  energy without entropy=  -0.180754665503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0648: real time      0.0654
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.3199: real time      0.3221
  RMM-DIIS:  cpu time      1.1238: real time      1.1318
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6437: real time      1.6554

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1904267E-02  (-0.2046450E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9861238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5932
  0.5932

  free energy =  -0.180754855930E+04  energy without entropy=  -0.180754855930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2522: real time      0.2539
  RMM-DIIS:  cpu time      1.3045: real time      1.3165
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7451: real time      1.7598

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5071196E-03  (-0.5131311E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9867787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7157
  0.7157  0.7157

  free energy =  -0.180754906642E+04  energy without entropy=  -0.180754906642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2421: real time      0.2436
  RMM-DIIS:  cpu time      0.8938: real time      0.9002
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2662: real time      1.2749

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.1689635E-04  (-0.5407705E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9867787 magnetization 

  free energy =  -0.180754908331E+04  energy without entropy=  -0.180754908331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5845: real time      0.5940
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1807.54908331 eV

  energy  without entropy=    -1807.54908331  energy(sigma->0) =    -1807.54908331
 
 d Force = 0.5450541E-01[-0.297E-01, 0.139E+00]  d Energy = 0.5478972E-01-0.284E-03
 d Force = 0.6190039E+00[ 0.272E+00, 0.966E+00]  d Ewald  = 0.6188734E+00 0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0966


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.642041    1.204947
  FORCE total and by dimension   20.870298    3.107000
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.549083  see above
  kinetic energy EKIN   =        17.205759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  445.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.343324 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1884: real time      0.2152
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135930.91 KBytes
  max/ min on nodes  :       6965.00       4323.62

    ORTHCH:  cpu time      0.2248: real time      0.2260
     LOOP+:  cpu time      9.0479: real time      9.1699


--------------------------------------- Iteration    814(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7455: real time      2.7644
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8684: real time      2.8881

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2068448E-01  (-0.3081587E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9842955 magnetization 

  free energy =  -0.180756975089E+04  energy without entropy=  -0.180756975089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2343: real time      0.2360
  RMM-DIIS:  cpu time      1.0228: real time      1.0298
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4488

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2317392E-02  (-0.2415301E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9856574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5319
  0.5319

  free energy =  -0.180757206829E+04  energy without entropy=  -0.180757206829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2329: real time      0.2344
  RMM-DIIS:  cpu time      1.2317: real time      1.2430
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.6467: real time      1.6606

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.6554027E-03  (-0.6576435E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9863884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  0.6726  0.6726

  free energy =  -0.180757272369E+04  energy without entropy=  -0.180757272369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.9005: real time      0.9069
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2598: real time      1.2685

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.3447809E-04  (-0.6237154E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -31.9863884 magnetization 

  free energy =  -0.180757275817E+04  energy without entropy=  -0.180757275817E+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      0.5824: real time      0.5857
    FORCOR:  cpu time      0.1006: real time      0.1011
    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  =     -1807.57275817 eV

  energy  without entropy=    -1807.57275817  energy(sigma->0) =    -1807.57275817
 
 d Force = 0.2328762E-01[-0.619E-01, 0.108E+00]  d Energy = 0.2367485E-01-0.387E-03
 d Force = 0.6295849E+00[ 0.274E+00, 0.985E+00]  d Ewald  = 0.6294343E+00 0.151E-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     3.487547    1.203466
  FORCE total and by dimension   20.844643    3.000035
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.572758  see above
  kinetic energy EKIN   =        17.228841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  445.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.343917 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1933: real time      0.2005
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135938.87 KBytes
  max/ min on nodes  :       6964.20       4323.30

    ORTHCH:  cpu time      0.2244: real time      0.2260
     LOOP+:  cpu time      8.5590: real time      8.6293


--------------------------------------- Iteration    815(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8949: real time      2.9180
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0180: real time      3.0418

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1324395E-01  (-0.3022226E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9854998 magnetization 

  free energy =  -0.180755947974E+04  energy without entropy=  -0.180755947974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2363: real time      0.2377
  RMM-DIIS:  cpu time      1.8587: real time      1.8679
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2768: real time      2.2885

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.2302527E-02  (-0.2441381E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9860049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5952
  0.5952

  free energy =  -0.180756178227E+04  energy without entropy=  -0.180756178227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0582
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.2378: real time      1.2465
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6455: real time      1.6568

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.6437137E-03  (-0.6450418E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9863185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7074
  0.7074  0.7074

  free energy =  -0.180756242598E+04  energy without entropy=  -0.180756242598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.8984: real time      0.9046
    ORTHCH:  cpu time      0.0584: real time      0.0586
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2564: real time      1.2648

 eigenvalue-minimisations  :  1297
 total energy-change (2. order) :-0.3112103E-04  (-0.6493832E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9863185 magnetization 

  free energy =  -0.180756245710E+04  energy without entropy=  -0.180756245710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0380: real time      0.0412
    FORNL :  cpu time      0.5770: real time      0.5886
    FORCOR:  cpu time      0.1131: real time      0.1135
    FORHAR:  cpu time      0.0740: real time      0.0743
    MIXING:  cpu time      0.0022: real time      0.0022
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.56245710 eV

  energy  without entropy=    -1807.56245710  energy(sigma->0) =    -1807.56245710
 
 d Force =-0.1065032E-01[-0.959E-01, 0.746E-01]  d Energy =-0.1030106E-01-0.349E-03
 d Force = 0.6152947E+00[ 0.255E+00, 0.976E+00]  d Ewald  = 0.6151271E+00 0.168E-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     3.283639    1.205542
  FORCE total and by dimension   20.880595    2.844707
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.562457  see above
  kinetic energy EKIN   =        17.218148
  kin. lattice  EKIN_LAT=         0.000000  (temperature  445.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344309 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2033: real time      0.2372
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135948.28 KBytes
  max/ min on nodes  :       6962.52       4323.38

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      9.5831: real time      9.6939


--------------------------------------- Iteration    816(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7320: real time      2.7514
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8570: real time      2.8774

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4652987E-01  (-0.3039832E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9861360 magnetization 

  free energy =  -0.180751589611E+04  energy without entropy=  -0.180751589611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0210: real time      1.0287
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1964765E-02  (-0.2089151E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9866271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300

  free energy =  -0.180751786088E+04  energy without entropy=  -0.180751786088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0633
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.2116: real time      1.2202
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6230: real time      1.6389

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5137170E-03  (-0.5137427E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9869381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092  0.7092

  free energy =  -0.180751837460E+04  energy without entropy=  -0.180751837460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8679: real time      0.8743
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2256: real time      1.2342

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3040742E-04  (-0.5649031E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9869381 magnetization 

  free energy =  -0.180751840500E+04  energy without entropy=  -0.180751840500E+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      0.5830: real time      0.5865
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0607: real time      0.0609
    MIXING:  cpu time      0.0096: real time      0.0100
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.51840500 eV

  energy  without entropy=    -1807.51840500  energy(sigma->0) =    -1807.51840500
 
 d Force =-0.4442730E-01[-0.129E+00, 0.403E-01]  d Energy =-0.4405210E-01-0.375E-03
 d Force = 0.5865371E+00[ 0.224E+00, 0.949E+00]  d Ewald  = 0.5863635E+00 0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1105: real time      0.1131


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.125163    1.210974
  FORCE total and by dimension   20.974690    2.654982
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.518405  see above
  kinetic energy EKIN   =        17.173841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  444.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344565 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2404: real time      0.2507
    FEWALD:  cpu time      0.0244: real time      0.0244

 real space projection operators:
  total allocation   :     135941.38 KBytes
  max/ min on nodes  :       6963.45       4322.73

    ORTHCH:  cpu time      0.2368: real time      0.2382
     LOOP+:  cpu time      8.6171: real time      8.6967


--------------------------------------- Iteration    817(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7205: real time      2.7397
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8436: real time      2.8635

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7743529E-01  (-0.2697414E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9878210 magnetization 

  free energy =  -0.180744093931E+04  energy without entropy=  -0.180744093931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2346: real time      0.2364
  RMM-DIIS:  cpu time      1.0210: real time      1.0281
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4474

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1851033E-02  (-0.1974475E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9878478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  0.7057

  free energy =  -0.180744279034E+04  energy without entropy=  -0.180744279034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.2036: real time      1.2122
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6150: real time      1.6262

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4773856E-03  (-0.4758046E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9879543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6781
  0.6781  0.6781

  free energy =  -0.180744326773E+04  energy without entropy=  -0.180744326773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.8616: real time      0.8679
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2204: real time      1.2291

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3104698E-04  (-0.5063099E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9879543 magnetization 

  free energy =  -0.180744329877E+04  energy without entropy=  -0.180744329877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5834: real time      0.5869
    FORCOR:  cpu time      0.0972: real time      0.1019
    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  =     -1807.44329877 eV

  energy  without entropy=    -1807.44329877  energy(sigma->0) =    -1807.44329877
 
 d Force =-0.7538631E-01[-0.159E+00, 0.799E-02]  d Energy =-0.7510623E-01-0.280E-03
 d Force = 0.5543996E+00[ 0.192E+00, 0.917E+00]  d Ewald  = 0.5542198E+00 0.180E-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     3.251246    1.219067
  FORCE total and by dimension   21.114862    2.636769
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.443299  see above
  kinetic energy EKIN   =        17.098714
  kin. lattice  EKIN_LAT=         0.000000  (temperature  442.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344585 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2256: real time      0.2593
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135943.95 KBytes
  max/ min on nodes  :       6965.96       4321.09

    ORTHCH:  cpu time      0.2224: real time      0.2240
     LOOP+:  cpu time      8.4880: real time      8.5899


--------------------------------------- Iteration    818(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8016: real time      2.8205
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9234: real time      2.9431

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1035280E+00  (-0.2763922E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9890585 magnetization 

  free energy =  -0.180733973972E+04  energy without entropy=  -0.180733973972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2323: real time      0.2340
  RMM-DIIS:  cpu time      1.0168: real time      1.0241
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4311: real time      1.4412

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2024082E-02  (-0.2118336E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9893804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801

  free energy =  -0.180734176380E+04  energy without entropy=  -0.180734176380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2895: real time      0.2911
  RMM-DIIS:  cpu time      1.2213: real time      1.2300
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6912: real time      1.7029

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5064284E-03  (-0.5057249E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9896201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6344
  0.6344  0.6344

  free energy =  -0.180734227023E+04  energy without entropy=  -0.180734227023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      0.8630: real time      0.8695
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2221: real time      1.2309

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3750097E-04  (-0.5371613E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9896201 magnetization 

  free energy =  -0.180734230773E+04  energy without entropy=  -0.180734230773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5803: real time      0.5840
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1807.34230773 eV

  energy  without entropy=    -1807.34230773  energy(sigma->0) =    -1807.34230773
 
 d Force =-0.1013433E+00[-0.183E+00,-0.196E-01]  d Energy =-0.1009910E+00-0.352E-03
 d Force = 0.5287346E+00[ 0.170E+00, 0.888E+00]  d Ewald  = 0.5285656E+00 0.169E-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     3.369676    1.229281
  FORCE total and by dimension   21.291773    2.635747
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.342308  see above
  kinetic energy EKIN   =        16.997747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344561 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1958: real time      0.2024
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135949.91 KBytes
  max/ min on nodes  :       6967.20       4319.45

    ORTHCH:  cpu time      0.2240: real time      0.2256
     LOOP+:  cpu time      8.6112: real time      8.6799


--------------------------------------- Iteration    819(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8177: real time      2.8375
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9406: real time      2.9612

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1232134E+00  (-0.3236836E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9918763 magnetization 

  free energy =  -0.180721905679E+04  energy without entropy=  -0.180721905679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0838
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0760: real time      1.0837
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5073: real time      1.5183

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.2397320E-02  (-0.2498139E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9916265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6049
  0.6049

  free energy =  -0.180722145411E+04  energy without entropy=  -0.180722145411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      1.2137: real time      1.2226
    ORTHCH:  cpu time      0.0567: real time      0.0570
       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      1.6226: real time      1.6344

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.6678951E-03  (-0.6701572E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9915476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6150
  0.6150  0.6150

  free energy =  -0.180722212200E+04  energy without entropy=  -0.180722212200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      0.9465: real time      0.9533
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3069: real time      1.3162

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.4190725E-04  (-0.6493683E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9915476 magnetization 

  free energy =  -0.180722216391E+04  energy without entropy=  -0.180722216391E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0427: real time      0.0428
    FORNL :  cpu time      0.6244: real time      0.6340
    FORCOR:  cpu time      0.1068: real time      0.1073
    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  =     -1807.22216391 eV

  energy  without entropy=    -1807.22216391  energy(sigma->0) =    -1807.22216391
 
 d Force =-0.1205185E+00[-0.200E+00,-0.409E-01]  d Energy =-0.1201438E+00-0.375E-03
 d Force = 0.5180867E+00[ 0.164E+00, 0.872E+00]  d Ewald  = 0.5179436E+00 0.143E-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     3.472492    1.240688
  FORCE total and by dimension   21.489340    2.733284
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.222164  see above
  kinetic energy EKIN   =        16.877677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344487 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1923: real time      0.2323
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135952.47 KBytes
  max/ min on nodes  :       6967.57       4318.55

    ORTHCH:  cpu time      0.2337: real time      0.2352
     LOOP+:  cpu time      8.7989: real time      8.9085


--------------------------------------- Iteration    820(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8309: real time      2.8507
       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      2.9564: real time      2.9770

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1342894E+00  (-0.5066811E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9940089 magnetization 

  free energy =  -0.180708783259E+04  energy without entropy=  -0.180708783259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.3091: real time      0.3112
  RMM-DIIS:  cpu time      1.0393: real time      1.0468
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5296: real time      1.5403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2329733E-02  (-0.2463234E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9940007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5857
  0.5857

  free energy =  -0.180709016232E+04  energy without entropy=  -0.180709016232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2321: real time      0.2339
  RMM-DIIS:  cpu time      1.1994: real time      1.2081
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6121: real time      1.6237

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5822673E-03  (-0.5816036E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9940126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.7108  0.7108

  free energy =  -0.180709074459E+04  energy without entropy=  -0.180709074459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.8983: real time      0.9044
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2561: real time      1.2645

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.3051045E-04  (-0.6644781E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -31.9940126 magnetization 

  free energy =  -0.180709077510E+04  energy without entropy=  -0.180709077510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5812: real time      0.5845
    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  =     -1807.09077510 eV

  energy  without entropy=    -1807.09077510  energy(sigma->0) =    -1807.09077510
 
 d Force =-0.1317122E+00[-0.209E+00,-0.543E-01]  d Energy =-0.1313888E+00-0.323E-03
 d Force = 0.5281410E+00[ 0.180E+00, 0.876E+00]  d Ewald  = 0.5280226E+00 0.118E-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     3.546377    1.252167
  FORCE total and by dimension   21.688163    2.818880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.090775  see above
  kinetic energy EKIN   =        16.746443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  433.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344332 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   441.849
 mean temperature <T/S>/<1/S>  :   441.849

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1967: real time      0.2094
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135959.55 KBytes
  max/ min on nodes  :       6971.83       4317.83

    ORTHCH:  cpu time      0.2251: real time      0.2263
     LOOP+:  cpu time      8.7030: real time      8.7773


--------------------------------------- Iteration    821(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.6924: real time      2.7110
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8174: real time      2.8370

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1367705E+00  (-0.2591567E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9975393 magnetization 

  free energy =  -0.180695397413E+04  energy without entropy=  -0.180695397413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.1094: real time      1.1174
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5186: real time      1.5291

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1875300E-02  (-0.2038821E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9968069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5840
  0.5840

  free energy =  -0.180695584943E+04  energy without entropy=  -0.180695584943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2306
  RMM-DIIS:  cpu time      1.2026: real time      1.2125
    ORTHCH:  cpu time      0.0574: real time      0.0578
       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      1.6118: real time      1.6247

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4917700E-03  (-0.4974834E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9964420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  0.7931  0.7931

  free energy =  -0.180695634120E+04  energy without entropy=  -0.180695634120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2402
  RMM-DIIS:  cpu time      0.8917: real time      0.8981
    ORTHCH:  cpu time      0.0559: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2513: real time      1.2665

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) :-0.1315389E-04  (-0.5796055E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9964420 magnetization 

  free energy =  -0.180695635435E+04  energy without entropy=  -0.180695635435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6228: real time      0.6263
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1806.95635435 eV

  energy  without entropy=    -1806.95635435  energy(sigma->0) =    -1806.95635435
 
 d Force =-0.1346805E+00[-0.210E+00,-0.595E-01]  d Energy =-0.1344207E+00-0.260E-03
 d Force = 0.5618476E+00[ 0.220E+00, 0.904E+00]  d Ewald  = 0.5617758E+00 0.718E-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     3.588745    1.262822
  FORCE total and by dimension   21.872718    2.869168
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.956354  see above
  kinetic energy EKIN   =        16.612226
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344129 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2409: real time      0.2494
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135970.23 KBytes
  max/ min on nodes  :       6974.27       4319.23

    ORTHCH:  cpu time      0.2438: real time      0.2451
     LOOP+:  cpu time      8.6507: real time      8.7291


--------------------------------------- Iteration    822(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7206: real time      2.7402
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8454: real time      2.8658

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1320020E+00  (-0.2480792E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9995163 magnetization 

  free energy =  -0.180682433924E+04  energy without entropy=  -0.180682433924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2480: real time      0.2500
  RMM-DIIS:  cpu time      1.0939: real time      1.1016
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0568: real time      0.0570
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5305: real time      1.5414

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1917930E-02  (-0.2044756E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9992652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6489
  0.6489

  free energy =  -0.180682625717E+04  energy without entropy=  -0.180682625717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2427: real time      0.2451
  RMM-DIIS:  cpu time      1.2529: real time      1.2630
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6824: real time      1.6962

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5302109E-03  (-0.5287401E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9992366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7350
  0.7350  0.7350

  free energy =  -0.180682678738E+04  energy without entropy=  -0.180682678738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2357: real time      0.2372
  RMM-DIIS:  cpu time      0.9039: real time      0.9107
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2691: real time      1.2785

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.2483062E-04  (-0.5457670E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9992366 magnetization 

  free energy =  -0.180682681221E+04  energy without entropy=  -0.180682681221E+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      0.5795: real time      0.5942
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1806.82681221 eV

  energy  without entropy=    -1806.82681221  energy(sigma->0) =    -1806.82681221
 
 d Force =-0.1298438E+00[-0.203E+00,-0.566E-01]  d Energy =-0.1295421E+00-0.302E-03
 d Force = 0.6189791E+00[ 0.283E+00, 0.955E+00]  d Ewald  = 0.6189569E+00 0.222E-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     3.593662    1.271846
  FORCE total and by dimension   22.029020    2.884400
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.826812  see above
  kinetic energy EKIN   =        16.482793
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344019 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.2043: real time      0.2110
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135956.62 KBytes
  max/ min on nodes  :       6973.32       4317.05

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      8.6820: real time      8.7650


--------------------------------------- Iteration    823(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7412: real time      2.7612
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8657: real time      2.8866

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1211889E+00  (-0.3555769E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0025251 magnetization 

  free energy =  -0.180670559849E+04  energy without entropy=  -0.180670559849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2365: real time      0.2381
  RMM-DIIS:  cpu time      1.0297: real time      1.0373
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4465: real time      1.4568

 eigenvalue-minimisations  :  1525
 total energy-change (2. order) :-0.2471606E-02  (-0.2550655E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0021400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7053
  0.7053

  free energy =  -0.180670807009E+04  energy without entropy=  -0.180670807009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0637
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2374: real time      0.2395
  RMM-DIIS:  cpu time      1.2139: real time      1.2226
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6324: real time      1.6477

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.6581764E-03  (-0.6522678E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0020092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925  0.6925

  free energy =  -0.180670872827E+04  energy without entropy=  -0.180670872827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2369: real time      0.2384
  RMM-DIIS:  cpu time      0.9266: real time      0.9337
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2912: real time      1.3007

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.5075320E-04  (-0.6507545E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0020092 magnetization 

  free energy =  -0.180670877902E+04  energy without entropy=  -0.180670877902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0697: real time      0.0700
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5837: real time      0.5873
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1806.70877902 eV

  energy  without entropy=    -1806.70877902  energy(sigma->0) =    -1806.70877902
 
 d Force =-0.1183153E+00[-0.190E+00,-0.465E-01]  d Energy =-0.1180332E+00-0.282E-03
 d Force = 0.6966695E+00[ 0.365E+00, 0.103E+01]  d Ewald  = 0.6966955E+00-0.260E-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     3.555719    1.278600
  FORCE total and by dimension   22.145999    2.860322
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.708779  see above
  kinetic energy EKIN   =        16.364807
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.343972 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1922: real time      0.2041
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135952.79 KBytes
  max/ min on nodes  :       6975.74       4317.09

    ORTHCH:  cpu time      0.2240: real time      0.2257
     LOOP+:  cpu time      8.5990: real time      8.6774


--------------------------------------- Iteration    824(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7077: real time      2.7265
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8323: real time      2.8519

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1039860E+00  (-0.4053198E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0052088 magnetization 

  free energy =  -0.180660474226E+04  energy without entropy=  -0.180660474226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2329: real time      0.2346
  RMM-DIIS:  cpu time      1.0226: real time      1.0298
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4373: real time      1.4474

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2145022E-02  (-0.2235776E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0049927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7398
  0.7398

  free energy =  -0.180660688728E+04  energy without entropy=  -0.180660688728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.2127: real time      1.2215
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6271: real time      1.6385

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5867126E-03  (-0.5796213E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0048614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6509
  0.6509  0.6509

  free energy =  -0.180660747400E+04  energy without entropy=  -0.180660747400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2350: real time      0.2368
  RMM-DIIS:  cpu time      0.9224: real time      0.9295
    ORTHCH:  cpu time      0.0583: real time      0.0588
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2870: real time      1.2969

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4471071E-04  (-0.5718166E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0048614 magnetization 

  free energy =  -0.180660751871E+04  energy without entropy=  -0.180660751871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5819: real time      0.5852
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1806.60751871 eV

  energy  without entropy=    -1806.60751871  energy(sigma->0) =    -1806.60751871
 
 d Force =-0.1015512E+00[-0.172E+00,-0.309E-01]  d Energy =-0.1012603E+00-0.291E-03
 d Force = 0.7898736E+00[ 0.461E+00, 0.112E+01]  d Ewald  = 0.7899426E+00-0.690E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     3.471546    1.282569
  FORCE total and by dimension   22.214754    2.793739
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.607519  see above
  kinetic energy EKIN   =        16.263481
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344038 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1881: real time      0.2314
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135953.05 KBytes
  max/ min on nodes  :       6977.70       4316.28

    ORTHCH:  cpu time      0.2527: real time      0.2548
     LOOP+:  cpu time      8.5537: real time      8.6684


--------------------------------------- Iteration    825(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0636: real time      0.0647
    SETDIJ:  cpu time      0.0146: real time      0.0146
     EDDAV:  cpu time      3.0396: real time      3.0628
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0574: real time      0.0578
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1776: real time      3.2023

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.8364337E-01  (-0.4327945E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0080090 magnetization 

  free energy =  -0.180652383063E+04  energy without entropy=  -0.180652383063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.3010: real time      0.3029
  RMM-DIIS:  cpu time      1.0594: real time      1.0698
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0533: real time      0.0537
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5480: real time      1.5616

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2139860E-02  (-0.2214345E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0076348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.180652597049E+04  energy without entropy=  -0.180652597049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2365: real time      0.2381
  RMM-DIIS:  cpu time      1.2186: real time      1.2274
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6367: real time      1.6481

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5096284E-03  (-0.5036208E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0073729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6218
  0.6218  0.6218

  free energy =  -0.180652648011E+04  energy without entropy=  -0.180652648011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8722: real time      0.8785
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2348: real time      1.2435

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.4321697E-04  (-0.5740130E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0073729 magnetization 

  free energy =  -0.180652652333E+04  energy without entropy=  -0.180652652333E+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      0.6249: real time      0.6283
    FORCOR:  cpu time      0.1003: real time      0.1008
    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  =     -1806.52652333 eV

  energy  without entropy=    -1806.52652333  energy(sigma->0) =    -1806.52652333
 
 d Force =-0.8124087E-01[-0.151E+00,-0.112E-01]  d Energy =-0.8099538E-01-0.245E-03
 d Force = 0.8918705E+00[ 0.565E+00, 0.122E+01]  d Ewald  = 0.8919805E+00-0.110E-03


--------------------------------------------------------------------------------------------------------


    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     3.356143    1.283927
  FORCE total and by dimension   22.238263    2.690816
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.526523  see above
  kinetic energy EKIN   =        16.182358
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344165 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1946: real time      0.2016
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135948.53 KBytes
  max/ min on nodes  :       6980.73       4319.26

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.9865: real time      9.0863


--------------------------------------- Iteration    826(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7713: real time      2.7913
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8955: real time      2.9163

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6108328E-01  (-0.2055640E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0096816 magnetization 

  free energy =  -0.180646539683E+04  energy without entropy=  -0.180646539683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0889
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2422: real time      0.2438
  RMM-DIIS:  cpu time      1.0207: real time      1.0279
    ORTHCH:  cpu time      0.0588: real time      0.0590
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4739: real time      1.4838

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1617354E-02  (-0.1703517E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0098771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5263
  0.5263

  free energy =  -0.180646701419E+04  energy without entropy=  -0.180646701419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.1947: real time      1.2142
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6071: real time      1.6291

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4233817E-03  (-0.4271388E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0099743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669  0.6669

  free energy =  -0.180646743757E+04  energy without entropy=  -0.180646743757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      0.8507: real time      0.8566
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2112: real time      1.2194

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.1888812E-04  (-0.4563869E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0099743 magnetization 

  free energy =  -0.180646745646E+04  energy without entropy=  -0.180646745646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1006: real time      0.1011
    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  =     -1806.46745646 eV

  energy  without entropy=    -1806.46745646  energy(sigma->0) =    -1806.46745646
 
 d Force =-0.5943232E-01[-0.130E+00, 0.107E-01]  d Energy =-0.5906687E-01-0.365E-03
 d Force = 0.9953490E+00[ 0.667E+00, 0.132E+01]  d Ewald  = 0.9954830E+00-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0865


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.400551    1.282714
  FORCE total and by dimension   22.217250    2.551815
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.467456  see above
  kinetic energy EKIN   =        16.122939
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344517 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2289: real time      0.2355
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135937.30 KBytes
  max/ min on nodes  :       6981.91       4320.54

    ORTHCH:  cpu time      0.2251: real time      0.2263
     LOOP+:  cpu time      8.5777: real time      8.6561


--------------------------------------- Iteration    827(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8971: real time      2.9196
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0198: real time      3.0431

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4010235E-01  (-0.2021654E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0121841 magnetization 

  free energy =  -0.180642733522E+04  energy without entropy=  -0.180642733522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      1.0190: real time      1.0262
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4438

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1850864E-02  (-0.1981832E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0120999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5654
  0.5654

  free energy =  -0.180642918608E+04  energy without entropy=  -0.180642918608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.2095: real time      1.2181
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6227: real time      1.6338

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5311956E-03  (-0.5409770E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0120921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  0.7714  0.7714

  free energy =  -0.180642971728E+04  energy without entropy=  -0.180642971728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8789: real time      0.8850
    ORTHCH:  cpu time      0.0569: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2351: real time      1.2439

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.1467984E-04  (-0.5412011E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0120921 magnetization 

  free energy =  -0.180642973196E+04  energy without entropy=  -0.180642973196E+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      0.5831: real time      0.5864
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1806.42973196 eV

  energy  without entropy=    -1806.42973196  energy(sigma->0) =    -1806.42973196
 
 d Force =-0.3806721E-01[-0.109E+00, 0.325E-01]  d Energy =-0.3772450E-01-0.343E-03
 d Force = 0.1093037E+01[ 0.762E+00, 0.142E+01]  d Ewald  = 0.1093188E+01-0.151E-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     3.405667    1.279233
  FORCE total and by dimension   22.156959    2.380943
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.429732  see above
  kinetic energy EKIN   =        16.084791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.344941 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1859: real time      0.2278
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135926.48 KBytes
  max/ min on nodes  :       6983.74       4319.41

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.6468: real time      8.7526


--------------------------------------- Iteration    828(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7464: real time      2.7666
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8699: real time      2.8909

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2096072E-01  (-0.3813308E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0136991 magnetization 

  free energy =  -0.180640875656E+04  energy without entropy=  -0.180640875656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0257: real time      1.0333
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4395: real time      1.4497

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2066076E-02  (-0.2176349E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0140581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6565
  0.6565

  free energy =  -0.180641082263E+04  energy without entropy=  -0.180641082263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      1.2117: real time      1.2206
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6274: real time      1.6390

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.5133828E-03  (-0.5091037E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0142160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  0.7762  0.7762

  free energy =  -0.180641133602E+04  energy without entropy=  -0.180641133602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0756
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2866: real time      0.2921
  RMM-DIIS:  cpu time      0.9123: real time      0.9191
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3416: real time      1.3562

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.3267677E-04  (-0.5928348E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0142160 magnetization 

  free energy =  -0.180641136869E+04  energy without entropy=  -0.180641136869E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0704: real time      0.0707
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5812: real time      0.5848
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1806.41136869 eV

  energy  without entropy=    -1806.41136869  energy(sigma->0) =    -1806.41136869
 
 d Force =-0.1865990E-01[-0.901E-01, 0.528E-01]  d Energy =-0.1836327E-01-0.297E-03
 d Force = 0.1178058E+01[ 0.843E+00, 0.151E+01]  d Ewald  = 0.1178212E+01-0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     3.374876    1.273883
  FORCE total and by dimension   22.064302    2.329508
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.411369  see above
  kinetic energy EKIN   =        16.065971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.345397 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1985: real time      0.2051
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135937.60 KBytes
  max/ min on nodes  :       6983.60       4317.61

    ORTHCH:  cpu time      0.2596: real time      0.2618
     LOOP+:  cpu time      8.6853: real time      8.7597


--------------------------------------- Iteration    829(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0650
    SETDIJ:  cpu time      0.0145: real time      0.0147
     EDDAV:  cpu time      3.1354: real time      3.1602
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2738: real time      3.3000

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4766327E-02  (-0.3367091E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0160044 magnetization 

  free energy =  -0.180640656969E+04  energy without entropy=  -0.180640656969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2499: real time      0.2517
  RMM-DIIS:  cpu time      1.0694: real time      1.0768
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5089: real time      1.5192

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1992906E-02  (-0.2083399E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0161404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7287
  0.7287

  free energy =  -0.180640856259E+04  energy without entropy=  -0.180640856259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2404: real time      0.2420
  RMM-DIIS:  cpu time      1.2567: real time      1.2655
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6814: real time      1.6929

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5242193E-03  (-0.5201955E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0160716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  0.6728  0.6728

  free energy =  -0.180640908681E+04  energy without entropy=  -0.180640908681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2372: real time      0.2392
  RMM-DIIS:  cpu time      0.8620: real time      0.8681
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2291: real time      1.2381

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.4183661E-04  (-0.5496972E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0160716 magnetization 

  free energy =  -0.180640912865E+04  energy without entropy=  -0.180640912865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.5827: real time      0.5892
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1806.40912865 eV

  energy  without entropy=    -1806.40912865  energy(sigma->0) =    -1806.40912865
 
 d Force =-0.2550621E-02[-0.752E-01, 0.701E-01]  d Energy =-0.2240042E-02-0.311E-03
 d Force = 0.1244862E+01[ 0.904E+00, 0.159E+01]  d Ewald  = 0.1245014E+01-0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     3.303172    1.267197
  FORCE total and by dimension   21.948492    2.271608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.409129  see above
  kinetic energy EKIN   =        16.063204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.345925 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1876: real time      0.2155
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135946.28 KBytes
  max/ min on nodes  :       6983.14       4317.20

    ORTHCH:  cpu time      0.2265: real time      0.2278
     LOOP+:  cpu time      9.0375: real time      9.1451


--------------------------------------- Iteration    830(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7109: real time      2.7299
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8355: real time      2.8553

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.6893540E-02  (-0.3185244E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0170684 magnetization 

  free energy =  -0.180641598035E+04  energy without entropy=  -0.180641598035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0656
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2345: real time      0.2359
  RMM-DIIS:  cpu time      1.0215: real time      1.0285
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4531

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2177165E-02  (-0.2253237E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0177583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.6881

  free energy =  -0.180641815752E+04  energy without entropy=  -0.180641815752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      1.2758: real time      1.2886
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6923: real time      1.7077

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.6002552E-03  (-0.5989401E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0179941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5637
  0.5637  0.5637

  free energy =  -0.180641875777E+04  energy without entropy=  -0.180641875777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2347: real time      0.2363
  RMM-DIIS:  cpu time      0.8702: real time      0.8760
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2345: real time      1.2426

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4630586E-04  (-0.5677049E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0179941 magnetization 

  free energy =  -0.180641880408E+04  energy without entropy=  -0.180641880408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1806.41880408 eV

  energy  without entropy=    -1806.41880408  energy(sigma->0) =    -1806.41880408
 
 d Force = 0.9328143E-02[-0.646E-01, 0.832E-01]  d Energy = 0.9675430E-02-0.347E-03
 d Force = 0.1289195E+01[ 0.942E+00, 0.164E+01]  d Ewald  = 0.1289328E+01-0.133E-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     3.200006    1.259824
  FORCE total and by dimension   21.820799    2.237871
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.418804  see above
  kinetic energy EKIN   =        16.072281
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.346523 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   419.972
 mean temperature <T/S>/<1/S>  :   419.972

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1980: real time      0.2111
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135948.27 KBytes
  max/ min on nodes  :       6984.13       4315.97

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5481: real time      8.6291


--------------------------------------- Iteration    831(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7337: real time      2.7527
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8595: real time      2.8793

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1442308E-01  (-0.2940730E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0195859 magnetization 

  free energy =  -0.180643318085E+04  energy without entropy=  -0.180643318085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      1.0204: real time      1.0272
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1943957E-02  (-0.2028361E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0196145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5818
  0.5818

  free energy =  -0.180643512481E+04  energy without entropy=  -0.180643512481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.3069: real time      1.3169
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7180: real time      1.7305

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5182924E-03  (-0.5210286E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0195256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  0.6225  0.6225

  free energy =  -0.180643564310E+04  energy without entropy=  -0.180643564310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0581
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.8522: real time      0.8581
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2091: real time      1.2172

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3032213E-04  (-0.5172620E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0195256 magnetization 

  free energy =  -0.180643567342E+04  energy without entropy=  -0.180643567342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5848: real time      0.5883
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0492: 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  =     -1806.43567342 eV

  energy  without entropy=    -1806.43567342  energy(sigma->0) =    -1806.43567342
 
 d Force = 0.1648726E-01[-0.589E-01, 0.918E-01]  d Energy = 0.1686934E-01-0.382E-03
 d Force = 0.1308525E+01[ 0.955E+00, 0.166E+01]  d Ewald  = 0.1308649E+01-0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0935


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.067622    1.252180
  FORCE total and by dimension   21.688392    2.233920
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.435673  see above
  kinetic energy EKIN   =        16.088500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.347174 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1996: real time      0.2397
    FEWALD:  cpu time      0.0133: real time      0.0134

 real space projection operators:
  total allocation   :     135947.67 KBytes
  max/ min on nodes  :       6983.21       4317.06

    ORTHCH:  cpu time      0.2468: real time      0.2484
     LOOP+:  cpu time      8.6043: real time      8.7222


--------------------------------------- Iteration    832(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8320: real time      2.8516
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9565: real time      2.9768

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1668166E-01  (-0.3537246E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0203354 magnetization 

  free energy =  -0.180645232476E+04  energy without entropy=  -0.180645232476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2332: real time      0.2348
  RMM-DIIS:  cpu time      1.1540: real time      1.1752
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5820: real time      1.6063

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1962720E-02  (-0.2107613E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0210033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6120
  0.6120

  free energy =  -0.180645428748E+04  energy without entropy=  -0.180645428748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0628
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2646: real time      0.2663
  RMM-DIIS:  cpu time      1.3274: real time      1.3364
    ORTHCH:  cpu time      0.0831: real time      0.0835
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0571: real time      0.0573
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8119: real time      1.8238

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4969742E-03  (-0.5004925E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0212594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  0.7840  0.7840

  free energy =  -0.180645478445E+04  energy without entropy=  -0.180645478445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2471: real time      0.2486
  RMM-DIIS:  cpu time      0.9183: real time      0.9245
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2975: real time      1.3061

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.1929943E-04  (-0.5834404E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0212594 magnetization 

  free energy =  -0.180645480375E+04  energy without entropy=  -0.180645480375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0544: real time      0.0547
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.5991: real time      0.6024
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1806.45480375 eV

  energy  without entropy=    -1806.45480375  energy(sigma->0) =    -1806.45480375
 
 d Force = 0.1874722E-01[-0.579E-01, 0.954E-01]  d Energy = 0.1913033E-01-0.383E-03
 d Force = 0.1301666E+01[ 0.941E+00, 0.166E+01]  d Ewald  = 0.1301769E+01-0.104E-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     3.083707    1.245119
  FORCE total and by dimension   21.566102    2.394030
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.454804  see above
  kinetic energy EKIN   =        16.106982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.347821 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1966: real time      0.2038
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135934.04 KBytes
  max/ min on nodes  :       6983.27       4319.28

    ORTHCH:  cpu time      0.2548: real time      0.2561
     LOOP+:  cpu time      9.0497: real time      9.1438


--------------------------------------- Iteration    833(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0742
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8118: real time      2.8320
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9514: real time      2.9723

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1380401E-01  (-0.2430584E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0220598 magnetization 

  free energy =  -0.180646858846E+04  energy without entropy=  -0.180646858846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1042: real time      0.1047
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0195: real time      1.0261
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4770: real time      1.4863

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1968083E-02  (-0.2076926E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0224763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5810
  0.5810

  free energy =  -0.180647055655E+04  energy without entropy=  -0.180647055655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.2155: real time      1.2238
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6270: real time      1.6377

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5585916E-03  (-0.5653539E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0226710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6896
  0.6896  0.6896

  free energy =  -0.180647111514E+04  energy without entropy=  -0.180647111514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2716: real time      0.2731
  RMM-DIIS:  cpu time      0.8922: real time      0.8988
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2919: real time      1.3008

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.2629201E-04  (-0.5638057E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0226710 magnetization 

  free energy =  -0.180647114143E+04  energy without entropy=  -0.180647114143E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5843: real time      0.5874
    FORCOR:  cpu time      0.1019: real time      0.1022
    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  =     -1806.47114143 eV

  energy  without entropy=    -1806.47114143  energy(sigma->0) =    -1806.47114143
 
 d Force = 0.1594388E-01[-0.624E-01, 0.942E-01]  d Energy = 0.1633768E-01-0.394E-03
 d Force = 0.1269265E+01[ 0.902E+00, 0.164E+01]  d Ewald  = 0.1269355E+01-0.900E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     3.207418    1.239105
  FORCE total and by dimension   21.461922    2.533425
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.471141  see above
  kinetic energy EKIN   =        16.122689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.348453 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1879: real time      0.2267
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135926.77 KBytes
  max/ min on nodes  :       6984.55       4319.62

    ORTHCH:  cpu time      0.2889: real time      0.2905
     LOOP+:  cpu time      8.7538: real time      8.8530


--------------------------------------- Iteration    834(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7773: real time      2.7979
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9025: real time      2.9240

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6140604E-02  (-0.3443578E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0234078 magnetization 

  free energy =  -0.180647725574E+04  energy without entropy=  -0.180647725574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0122: real time      1.0197
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4248: real time      1.4347

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2084815E-02  (-0.2179154E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0240110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5963
  0.5963

  free energy =  -0.180647934056E+04  energy without entropy=  -0.180647934056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2025: real time      1.2114
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6137: real time      1.6252

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5411757E-03  (-0.5424875E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0242800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465  0.6465

  free energy =  -0.180647988173E+04  energy without entropy=  -0.180647988173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2332: real time      0.2350
  RMM-DIIS:  cpu time      0.8814: real time      0.8879
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2425: real time      1.2516

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.3230821E-04  (-0.5787715E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0242800 magnetization 

  free energy =  -0.180647991404E+04  energy without entropy=  -0.180647991404E+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      0.5800: real time      0.5837
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.47991404 eV

  energy  without entropy=    -1806.47991404  energy(sigma->0) =    -1806.47991404
 
 d Force = 0.8404824E-02[-0.711E-01, 0.879E-01]  d Energy = 0.8772611E-02-0.368E-03
 d Force = 0.1213398E+01[ 0.840E+00, 0.159E+01]  d Ewald  = 0.1213472E+01-0.735E-04


--------------------------------------------------------------------------------------------------------


    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     3.317719    1.234703
  FORCE total and by dimension   21.385677    2.614388
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.479914  see above
  kinetic energy EKIN   =        16.130901
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.349013 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1933: real time      0.2000
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135926.21 KBytes
  max/ min on nodes  :       6984.39       4320.20

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.5282: real time      8.5986


--------------------------------------- Iteration    835(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7904: real time      2.8120
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9143: real time      2.9368

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4973207E-02  (-0.2339330E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0252711 magnetization 

  free energy =  -0.180647490853E+04  energy without entropy=  -0.180647490853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.0221: real time      1.0315
    ORTHCH:  cpu time      0.7308: real time      0.7338
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0527: real time      0.0532
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1096: real time      2.1242

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1839164E-02  (-0.1957538E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0256575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496

  free energy =  -0.180647674769E+04  energy without entropy=  -0.180647674769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1051: real time      0.1064
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2551: real time      0.2568
  RMM-DIIS:  cpu time      1.3090: real time      1.3186
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0566: real time      0.0569
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8003: real time      1.8135

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4996965E-03  (-0.5021514E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0257283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6691
  0.6691  0.6691

  free energy =  -0.180647724739E+04  energy without entropy=  -0.180647724739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2433: real time      0.2449
  RMM-DIIS:  cpu time      0.8903: real time      0.8967
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2685: real time      1.2775

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.2993924E-04  (-0.5302610E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0257283 magnetization 

  free energy =  -0.180647727732E+04  energy without entropy=  -0.180647727732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0536: real time      0.0539
    FORLOC:  cpu time      0.0395: real time      0.0396
    FORNL :  cpu time      0.6051: real time      0.6086
    FORCOR:  cpu time      0.1025: real time      0.1029
    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  =     -1806.47727732 eV

  energy  without entropy=    -1806.47727732  energy(sigma->0) =    -1806.47727732
 
 d Force =-0.3062762E-02[-0.838E-01, 0.776E-01]  d Energy =-0.2636716E-02-0.426E-03
 d Force = 0.1137717E+01[ 0.759E+00, 0.152E+01]  d Ewald  = 0.1137781E+01-0.640E-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     3.412237    1.232527
  FORCE total and by dimension   21.347996    2.633713
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.477277  see above
  kinetic energy EKIN   =        16.127715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.349563 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1964: real time      0.2029
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135936.25 KBytes
  max/ min on nodes  :       6982.62       4321.53

    ORTHCH:  cpu time      0.2283: real time      0.2296
     LOOP+:  cpu time      9.4731: real time      9.5495


--------------------------------------- Iteration    836(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9468: real time      2.9676
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time      0.0566: real time      0.0568
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0802: real time      3.1019

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1922483E-01  (-0.2493434E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0263056 magnetization 

  free energy =  -0.180645802256E+04  energy without entropy=  -0.180645802256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2521: real time      0.2536
  RMM-DIIS:  cpu time      1.0236: real time      1.0310
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.4562: real time      1.4662

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1783183E-02  (-0.1925913E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0271220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679

  free energy =  -0.180645980574E+04  energy without entropy=  -0.180645980574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2362: real time      0.2376
  RMM-DIIS:  cpu time      1.2082: real time      1.2167
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6368

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4777183E-03  (-0.4831086E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0274717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6545
  0.6545  0.6545

  free energy =  -0.180646028346E+04  energy without entropy=  -0.180646028346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      0.8563: real time      0.8623
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2168: real time      1.2251

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2293790E-04  (-0.4967743E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0274717 magnetization 

  free energy =  -0.180646030639E+04  energy without entropy=  -0.180646030639E+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      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1806.46030639 eV

  energy  without entropy=    -1806.46030639  energy(sigma->0) =    -1806.46030639
 
 d Force =-0.1737341E-01[-0.987E-01, 0.640E-01]  d Energy =-0.1697093E-01-0.402E-03
 d Force = 0.1046961E+01[ 0.665E+00, 0.143E+01]  d Ewald  = 0.1047008E+01-0.474E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     3.491962    1.232773
  FORCE total and by dimension   21.352249    2.627512
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.460306  see above
  kinetic energy EKIN   =        16.110294
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.350013 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1859: real time      0.2259
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135936.82 KBytes
  max/ min on nodes  :       6983.16       4322.79

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.7182: real time      8.8295


--------------------------------------- Iteration    837(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.7854: real time      2.8052
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0875: real time      0.0878
    MIXING:  cpu time      0.0047: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      2.9491: real time      2.9698

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3488242E-01  (-0.2746592E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0289448 magnetization 

  free energy =  -0.180642540104E+04  energy without entropy=  -0.180642540104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.0953
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2602: real time      0.2616
  RMM-DIIS:  cpu time      1.0460: real time      1.0541
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5183: real time      1.5337

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1817928E-02  (-0.1950124E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0290522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  0.6567

  free energy =  -0.180642721896E+04  energy without entropy=  -0.180642721896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.2415: real time      1.2512
    ORTHCH:  cpu time      0.0666: real time      0.0670
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0642: real time      0.0647
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6758: real time      1.6882

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4638829E-03  (-0.4671767E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0290674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015  0.7015

  free energy =  -0.180642768285E+04  energy without entropy=  -0.180642768285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0650
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2728: real time      0.2751
  RMM-DIIS:  cpu time      0.9757: real time      0.9843
    ORTHCH:  cpu time      0.0658: real time      0.0661
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3935: real time      1.4056

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.2389999E-04  (-0.5034493E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0290674 magnetization 

  free energy =  -0.180642770675E+04  energy without entropy=  -0.180642770675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0644: real time      0.0652
    FORLOC:  cpu time      0.0471: real time      0.0472
    FORNL :  cpu time      0.6973: real time      0.7022
    FORCOR:  cpu time      0.1176: real time      0.1183
    FORHAR:  cpu time      0.0598: 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  =     -1806.42770675 eV

  energy  without entropy=    -1806.42770675  energy(sigma->0) =    -1806.42770675
 
 d Force =-0.3294020E-01[-0.115E+00, 0.486E-01]  d Energy =-0.3259965E-01-0.341E-03
 d Force = 0.9468682E+00[ 0.563E+00, 0.133E+01]  d Ewald  = 0.9469027E+00-0.345E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0891


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.552274    1.235557
  FORCE total and by dimension   21.400467    2.709177
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.427707  see above
  kinetic energy EKIN   =        16.077391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  415.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.350315 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2180: real time      0.2273
    FEWALD:  cpu time      0.0094: real time      0.0094

 real space projection operators:
  total allocation   :     135946.45 KBytes
  max/ min on nodes  :       6985.80       4323.10

    ORTHCH:  cpu time      0.2623: real time      0.2639
     LOOP+:  cpu time      9.1251: real time      9.2234


--------------------------------------- Iteration    838(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0633: real time      0.0639
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      3.1691: real time      3.1956
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0643: real time      0.0646
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.3131: real time      3.3407

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5032726E-01  (-0.1926974E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0301008 magnetization 

  free energy =  -0.180637735558E+04  energy without entropy=  -0.180637735558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0648
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.2738: real time      0.2762
  RMM-DIIS:  cpu time      1.1712: real time      1.1811
    ORTHCH:  cpu time      0.0649: real time      0.0653
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0644: real time      0.0648
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6555: real time      1.6693

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1787845E-02  (-0.1941438E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0307442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6434
  0.6434

  free energy =  -0.180637914343E+04  energy without entropy=  -0.180637914343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0644
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2707: real time      0.2725
  RMM-DIIS:  cpu time      1.3781: real time      1.3899
    ORTHCH:  cpu time      0.0658: real time      0.0661
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0646: real time      0.0653
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8592: real time      1.8746

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5071122E-03  (-0.5165993E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0310642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  0.6878  0.6878

  free energy =  -0.180637965054E+04  energy without entropy=  -0.180637965054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2723: real time      0.2748
  RMM-DIIS:  cpu time      0.9881: real time      0.9964
    ORTHCH:  cpu time      0.0642: real time      0.0648
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4040: real time      1.4161

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.1826079E-04  (-0.5131378E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0310642 magnetization 

  free energy =  -0.180637966880E+04  energy without entropy=  -0.180637966880E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0638: real time      0.0642
    FORLOC:  cpu time      0.0469: real time      0.0471
    FORNL :  cpu time      0.6945: real time      0.7049
    FORCOR:  cpu time      0.1166: real time      0.1170
    FORHAR:  cpu time      0.0602: real time      0.0604
    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  =     -1806.37966880 eV

  energy  without entropy=    -1806.37966880  energy(sigma->0) =    -1806.37966880
 
 d Force =-0.4841709E-01[-0.130E+00, 0.331E-01]  d Energy =-0.4803795E-01-0.379E-03
 d Force = 0.8433209E+00[ 0.459E+00, 0.123E+01]  d Ewald  = 0.8433475E+00-0.267E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0848


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.597219    1.240621
  FORCE total and by dimension   21.488191    2.970015
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.379669  see above
  kinetic energy EKIN   =        16.029092
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.350577 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2082: real time      0.2440
    FEWALD:  cpu time      0.0091: real time      0.0092

 real space projection operators:
  total allocation   :     135949.26 KBytes
  max/ min on nodes  :       6988.07       4325.97

    ORTHCH:  cpu time      0.2572: real time      0.2587
     LOOP+:  cpu time      9.7985: real time      9.9220


--------------------------------------- Iteration    839(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0635
    SETDIJ:  cpu time      0.0136: real time      0.0136
     EDDAV:  cpu time      3.1039: real time      3.1260
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2371: real time      3.2601

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6462002E-01  (-0.3097050E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0326462 magnetization 

  free energy =  -0.180631503052E+04  energy without entropy=  -0.180631503052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2398: real time      0.2414
  RMM-DIIS:  cpu time      1.0470: real time      1.0544
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4717: real time      1.4818

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1978157E-02  (-0.2109225E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0327706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6098
  0.6098

  free energy =  -0.180631700868E+04  energy without entropy=  -0.180631700868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2889: real time      0.2904
  RMM-DIIS:  cpu time      1.3357: real time      1.3480
    ORTHCH:  cpu time      0.0657: real time      0.0665
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0645: real time      0.0648
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8268: real time      1.8425

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5117836E-03  (-0.5185518E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0327086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  0.7194  0.7194

  free energy =  -0.180631752046E+04  energy without entropy=  -0.180631752046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0641: real time      0.0647
    SETDIJ:  cpu time      0.0148: real time      0.0148
    EDDIAG:  cpu time      0.2777: real time      0.2804
  RMM-DIIS:  cpu time      1.0242: real time      1.0334
    ORTHCH:  cpu time      0.0654: real time      0.0660
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.4465: real time      1.4597

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.2281622E-04  (-0.5715518E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0327086 magnetization 

  free energy =  -0.180631754328E+04  energy without entropy=  -0.180631754328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0683: real time      0.0690
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      0.7180: real time      0.7226
    FORCOR:  cpu time      0.1205: real time      0.1210
    FORHAR:  cpu time      0.0616: real time      0.0619
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.31754328 eV

  energy  without entropy=    -1806.31754328  energy(sigma->0) =    -1806.31754328
 
 d Force =-0.6251424E-01[-0.144E+00, 0.186E-01]  d Energy =-0.6212552E-01-0.389E-03
 d Force = 0.7420880E+00[ 0.358E+00, 0.113E+01]  d Ewald  = 0.7421061E+00-0.181E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0866: real time      0.0876


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.623922    1.247760
  FORCE total and by dimension   21.611835    3.179087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.317543  see above
  kinetic energy EKIN   =        15.966770
  kin. lattice  EKIN_LAT=         0.000000  (temperature  413.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.350773 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2183: real time      0.2272
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135950.67 KBytes
  max/ min on nodes  :       6987.84       4327.12

    ORTHCH:  cpu time      0.2597: real time      0.2613
     LOOP+:  cpu time      9.6211: real time      9.7060


--------------------------------------- Iteration    840(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0643: real time      0.0650
    SETDIJ:  cpu time      0.0144: real time      0.0145
     EDDAV:  cpu time      3.0640: real time      3.0862
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0554: real time      0.0557
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.2001: real time      3.2232

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.7580623E-01  (-0.2880211E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0336835 magnetization 

  free energy =  -0.180624171423E+04  energy without entropy=  -0.180624171423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2443: real time      0.2459
  RMM-DIIS:  cpu time      1.0919: real time      1.1004
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5214: real time      1.5330

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1788505E-02  (-0.1928320E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0344499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6137
  0.6137

  free energy =  -0.180624350274E+04  energy without entropy=  -0.180624350274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2393: real time      0.2407
  RMM-DIIS:  cpu time      1.2177: real time      1.2326
    ORTHCH:  cpu time      0.0579: real time      0.0582
       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      1.6407: real time      1.6583

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4603055E-03  (-0.4669460E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0348215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  0.7298  0.7298

  free energy =  -0.180624396304E+04  energy without entropy=  -0.180624396304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2363: real time      0.2378
  RMM-DIIS:  cpu time      0.8799: real time      0.8858
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2455: real time      1.2538

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.1777476E-04  (-0.5371330E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0348215 magnetization 

  free energy =  -0.180624398082E+04  energy without entropy=  -0.180624398082E+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      0.5837: real time      0.5868
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1806.24398082 eV

  energy  without entropy=    -1806.24398082  energy(sigma->0) =    -1806.24398082
 
 d Force =-0.7389916E-01[-0.154E+00, 0.649E-02]  d Energy =-0.7356246E-01-0.337E-03
 d Force = 0.6481778E+00[ 0.266E+00, 0.103E+01]  d Ewald  = 0.6482057E+00-0.279E-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     3.724255    1.256398
  FORCE total and by dimension   21.761449    3.318212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.243981  see above
  kinetic energy EKIN   =        15.893115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.350866 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   415.673
 mean temperature <T/S>/<1/S>  :   415.673

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1982: real time      0.2105
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135956.30 KBytes
  max/ min on nodes  :       6989.44       4326.47

    ORTHCH:  cpu time      0.2251: real time      0.2263
     LOOP+:  cpu time      8.9602: real time      9.0610


--------------------------------------- Iteration    841(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7599: real time      2.7794
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8829: real time      2.9032

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8372610E-01  (-0.2117827E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0361318 magnetization 

  free energy =  -0.180616023694E+04  energy without entropy=  -0.180616023694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0515: real time      1.0627
    ORTHCH:  cpu time      0.0887: real time      0.0898
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0544: real time      0.0547
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5009: real time      1.5153

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1799189E-02  (-0.1921719E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0365588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006

  free energy =  -0.180616203613E+04  energy without entropy=  -0.180616203613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.2085: real time      1.2167
    ORTHCH:  cpu time      0.0568: real time      0.0570
       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      1.6184: real time      1.6290

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5016426E-03  (-0.5090119E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0367748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  0.6873  0.6873

  free energy =  -0.180616253777E+04  energy without entropy=  -0.180616253777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      0.8577: real time      0.8639
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2169: real time      1.2253

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.2149904E-04  (-0.5191396E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0367748 magnetization 

  free energy =  -0.180616255927E+04  energy without entropy=  -0.180616255927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0379: real time      0.0382
    FORNL :  cpu time      0.6027: real time      0.6091
    FORCOR:  cpu time      0.1309: real time      0.1313
    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  =     -1806.16255927 eV

  energy  without entropy=    -1806.16255927  energy(sigma->0) =    -1806.16255927
 
 d Force =-0.8174849E-01[-0.161E+00,-0.220E-02]  d Energy =-0.8142154E-01-0.327E-03
 d Force = 0.5654024E+00[ 0.186E+00, 0.944E+00]  d Ewald  = 0.5654359E+00-0.335E-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     3.808116    1.265650
  FORCE total and by dimension   21.921696    3.374277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.162559  see above
  kinetic energy EKIN   =        15.811636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.350924 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1867: real time      0.2231
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135954.54 KBytes
  max/ min on nodes  :       6988.18       4327.27

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6071: real time      8.7113


--------------------------------------- Iteration    842(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0699
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time      2.8345: real time      2.8533
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9712: real time      2.9908

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8754995E-01  (-0.3127061E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0383111 magnetization 

  free energy =  -0.180607498783E+04  energy without entropy=  -0.180607498783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0616
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      1.0155: real time      1.0225
    ORTHCH:  cpu time      0.0567: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4286: real time      1.4400

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1880695E-02  (-0.2013357E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0386779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556

  free energy =  -0.180607686852E+04  energy without entropy=  -0.180607686852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.2220: real time      1.2305
    ORTHCH:  cpu time      0.0570: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6333: real time      1.6445

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4738321E-03  (-0.4775353E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0388749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7117
  0.7117  0.7117

  free energy =  -0.180607734235E+04  energy without entropy=  -0.180607734235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8703: real time      0.8767
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2288: real time      1.2374

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.2495992E-04  (-0.5450686E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0388749 magnetization 

  free energy =  -0.180607736731E+04  energy without entropy=  -0.180607736731E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6267: real time      0.6302
    FORCOR:  cpu time      0.1002: real time      0.1005
    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  =     -1806.07736731 eV

  energy  without entropy=    -1806.07736731  energy(sigma->0) =    -1806.07736731
 
 d Force =-0.8545626E-01[-0.164E+00,-0.706E-02]  d Energy =-0.8519196E-01-0.264E-03
 d Force = 0.4959309E+00[ 0.120E+00, 0.872E+00]  d Ewald  = 0.4959781E+00-0.472E-04


--------------------------------------------------------------------------------------------------------


    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     3.796049    1.274861
  FORCE total and by dimension   22.081237    3.337431
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.077367  see above
  kinetic energy EKIN   =        15.726447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.350921 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1927: real time      0.2027
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135958.57 KBytes
  max/ min on nodes  :       6988.92       4326.51

    ORTHCH:  cpu time      0.2256: real time      0.2275
     LOOP+:  cpu time      8.6489: real time      8.7216


--------------------------------------- Iteration    843(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7660: real time      2.7868
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8906: real time      2.9122

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8709404E-01  (-0.2229495E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0405179 magnetization 

  free energy =  -0.180599024831E+04  energy without entropy=  -0.180599024831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2314: real time      0.2333
  RMM-DIIS:  cpu time      1.0220: real time      1.0294
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4348: real time      1.4452

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1866911E-02  (-0.1985843E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0406591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496

  free energy =  -0.180599211522E+04  energy without entropy=  -0.180599211522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2342
  RMM-DIIS:  cpu time      1.2156: real time      1.2246
    ORTHCH:  cpu time      0.0567: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6291: real time      1.6412

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5556691E-03  (-0.5618707E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0407276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542  0.6542

  free energy =  -0.180599267089E+04  energy without entropy=  -0.180599267089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8726: real time      0.8788
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2300: real time      1.2385

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2799521E-04  (-0.5147846E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0407276 magnetization 

  free energy =  -0.180599269889E+04  energy without entropy=  -0.180599269889E+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      0.6420: real time      0.6484
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1805.99269889 eV

  energy  without entropy=    -1805.99269889  energy(sigma->0) =    -1805.99269889
 
 d Force =-0.8502559E-01[-0.163E+00,-0.748E-02]  d Energy =-0.8466843E-01-0.357E-03
 d Force = 0.4401612E+00[ 0.676E-01, 0.813E+00]  d Ewald  = 0.4402224E+00-0.612E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0798: 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     3.686152    1.283526
  FORCE total and by dimension   22.231314    3.204346
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.992699  see above
  kinetic energy EKIN   =        15.641665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.351034 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2120: real time      0.2517
    FEWALD:  cpu time      0.0091: real time      0.0091

 real space projection operators:
  total allocation   :     135959.88 KBytes
  max/ min on nodes  :       6987.96       4326.87

    ORTHCH:  cpu time      0.2685: real time      0.2708
     LOOP+:  cpu time      8.6630: real time      8.7695


--------------------------------------- Iteration    844(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0644
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time      3.0811: real time      3.1047
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0591: real time      0.0595
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.2212: real time      3.2460

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8308171E-01  (-0.3842079E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0420832 magnetization 

  free energy =  -0.180590958918E+04  energy without entropy=  -0.180590958918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2525: real time      0.2543
  RMM-DIIS:  cpu time      1.0617: real time      1.0691
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5000: real time      1.5103

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2062229E-02  (-0.2193917E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0424023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6497
  0.6497

  free energy =  -0.180591165141E+04  energy without entropy=  -0.180591165141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2461: real time      0.2476
  RMM-DIIS:  cpu time      1.2322: real time      1.2409
    ORTHCH:  cpu time      0.0597: real time      0.0600
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6653: real time      1.6769

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5151270E-03  (-0.5163702E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0425080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6722
  0.6722  0.6722

  free energy =  -0.180591216654E+04  energy without entropy=  -0.180591216654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2370: real time      0.2386
  RMM-DIIS:  cpu time      0.8785: real time      0.8848
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2443: real time      1.2530

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.2722721E-04  (-0.5622222E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0425080 magnetization 

  free energy =  -0.180591219377E+04  energy without entropy=  -0.180591219377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0654
    FORLOC:  cpu time      0.0480: real time      0.0484
    FORNL :  cpu time      0.5854: real time      0.5888
    FORCOR:  cpu time      0.1009: real time      0.1014
    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  =     -1805.91219377 eV

  energy  without entropy=    -1805.91219377  energy(sigma->0) =    -1805.91219377
 
 d Force =-0.8083175E-01[-0.157E+00,-0.424E-02]  d Energy =-0.8050512E-01-0.327E-03
 d Force = 0.3969841E+00[ 0.273E-01, 0.767E+00]  d Ewald  = 0.3970604E+00-0.763E-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     3.479995    1.290936
  FORCE total and by dimension   22.359671    3.008321
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.912194  see above
  kinetic energy EKIN   =        15.561033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.351161 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1963: real time      0.2025
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135940.46 KBytes
  max/ min on nodes  :       6990.61       4325.61

    ORTHCH:  cpu time      0.2271: real time      0.2286
     LOOP+:  cpu time      8.9938: real time      9.0813


--------------------------------------- Iteration    845(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7840: real time      2.8043
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9074: real time      2.9285

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.7547697E-01  (-0.2838151E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0438187 magnetization 

  free energy =  -0.180583668957E+04  energy without entropy=  -0.180583668957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2359: real time      0.2373
  RMM-DIIS:  cpu time      1.0802: real time      1.0878
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4965: real time      1.5067

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1800443E-02  (-0.1933887E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0440898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6179
  0.6179

  free energy =  -0.180583849002E+04  energy without entropy=  -0.180583849002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2344: real time      0.2360
  RMM-DIIS:  cpu time      1.2036: real time      1.2124
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6293

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4639544E-03  (-0.4687007E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0441462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7236
  0.7236  0.7236

  free energy =  -0.180583895397E+04  energy without entropy=  -0.180583895397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      0.8681: real time      0.8745
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2310: real time      1.2397

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.1984315E-04  (-0.5020343E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0441462 magnetization 

  free energy =  -0.180583897381E+04  energy without entropy=  -0.180583897381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5878: real time      0.5911
    FORCOR:  cpu time      0.1035: real time      0.1041
    FORHAR:  cpu time      0.0500: real time      0.0501
    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  =     -1805.83897381 eV

  energy  without entropy=    -1805.83897381  energy(sigma->0) =    -1805.83897381
 
 d Force =-0.7354045E-01[-0.150E+00, 0.250E-02]  d Energy =-0.7321995E-01-0.320E-03
 d Force = 0.3640603E+00[-0.336E-02, 0.731E+00]  d Ewald  = 0.3641391E+00-0.789E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.0980


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.383087    1.297017
  FORCE total and by dimension   22.465001    2.811671
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.838974  see above
  kinetic energy EKIN   =        15.487637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.351336 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1926: real time      0.2211
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.05 KBytes
  max/ min on nodes  :       6993.12       4325.16

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.6163: real time      8.7145


--------------------------------------- Iteration    846(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7833: real time      2.8031
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9065: real time      2.9272

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6663542E-01  (-0.2944353E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0452234 magnetization 

  free energy =  -0.180577231855E+04  energy without entropy=  -0.180577231855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0264: real time      1.0342
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4378: real time      1.4481

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.2239720E-02  (-0.2407236E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0457693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6209
  0.6209

  free energy =  -0.180577455827E+04  energy without entropy=  -0.180577455827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2033: real time      1.2118
    ORTHCH:  cpu time      0.0567: real time      0.0569
       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      1.6123: real time      1.6237

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.6096247E-03  (-0.6163263E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0459884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7264
  0.7264  0.7264

  free energy =  -0.180577516790E+04  energy without entropy=  -0.180577516790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0880
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.9209: real time      0.9279
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3056: real time      1.3152

 eigenvalue-minimisations  :  1322
 total energy-change (2. order) :-0.2548552E-04  (-0.6597883E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0459884 magnetization 

  free energy =  -0.180577519338E+04  energy without entropy=  -0.180577519338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6442: real time      0.6634
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1805.77519338 eV

  energy  without entropy=    -1805.77519338  energy(sigma->0) =    -1805.77519338
 
 d Force =-0.6410924E-01[-0.140E+00, 0.115E-01]  d Energy =-0.6378043E-01-0.329E-03
 d Force = 0.3381401E+00[-0.277E-01, 0.704E+00]  d Ewald  = 0.3382250E+00-0.849E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     3.286482    1.301378
  FORCE total and by dimension   22.540522    2.559597
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.775193  see above
  kinetic energy EKIN   =        15.423610
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.351583 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1949: real time      0.2013
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135934.21 KBytes
  max/ min on nodes  :       6993.93       4324.52

    ORTHCH:  cpu time      0.2642: real time      0.2657
     LOOP+:  cpu time      8.7073: real time      8.7929


--------------------------------------- Iteration    847(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9979: real time      3.0202
       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      3.1279: real time      3.1511

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5612617E-01  (-0.3603364E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0468726 magnetization 

  free energy =  -0.180571904173E+04  energy without entropy=  -0.180571904173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2434: real time      0.2451
  RMM-DIIS:  cpu time      1.0615: real time      1.0698
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0531: real time      0.0534
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4916: real time      1.5027

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2203228E-02  (-0.2326604E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0472380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5992
  0.5992

  free energy =  -0.180572124495E+04  energy without entropy=  -0.180572124495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2422: real time      0.2439
  RMM-DIIS:  cpu time      1.2331: real time      1.2420
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.6588: real time      1.6705

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5920363E-03  (-0.5926901E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0474698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7429
  0.7429  0.7429

  free energy =  -0.180572183699E+04  energy without entropy=  -0.180572183699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      0.9109: real time      0.9172
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2722: real time      1.2809

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.3348884E-04  (-0.6474699E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0474698 magnetization 

  free energy =  -0.180572187048E+04  energy without entropy=  -0.180572187048E+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      0.5857: real time      0.5890
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0499: 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  =     -1805.72187048 eV

  energy  without entropy=    -1805.72187048  energy(sigma->0) =    -1805.72187048
 
 d Force =-0.5361231E-01[-0.129E+00, 0.220E-01]  d Energy =-0.5332290E-01-0.289E-03
 d Force = 0.3155572E+00[-0.495E-01, 0.681E+00]  d Ewald  = 0.3156368E+00-0.796E-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     3.177078    1.304166
  FORCE total and by dimension   22.588816    2.364499
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.721870  see above
  kinetic energy EKIN   =        15.370019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.351851 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1870: real time      0.2221
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135929.45 KBytes
  max/ min on nodes  :       6993.69       4323.56

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.8938: real time      8.9965


--------------------------------------- Iteration    848(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.8426: real time      2.8622
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9678: real time      2.9883

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4499568E-01  (-0.3306928E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0476985 magnetization 

  free energy =  -0.180567684131E+04  energy without entropy=  -0.180567684131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.0197: real time      1.0268
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4289: real time      1.4385

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1907293E-02  (-0.2032622E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0482788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6546
  0.6546

  free energy =  -0.180567874860E+04  energy without entropy=  -0.180567874860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.2030: real time      1.2120
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6126: real time      1.6243

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4898389E-03  (-0.4906966E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0486264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7088
  0.7088  0.7088

  free energy =  -0.180567923844E+04  energy without entropy=  -0.180567923844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2929: real time      0.2949
  RMM-DIIS:  cpu time      0.9004: real time      0.9068
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0121: real time      0.0122
    --------------------------------------------
      LOOP:  cpu time      1.3339: real time      1.3432

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.2496495E-04  (-0.5304913E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0486264 magnetization 

  free energy =  -0.180567926340E+04  energy without entropy=  -0.180567926340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0495
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5854: real time      0.5886
    FORCOR:  cpu time      0.1017: 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  =     -1805.67926340 eV

  energy  without entropy=    -1805.67926340  energy(sigma->0) =    -1805.67926340
 
 d Force =-0.4286626E-01[-0.118E+00, 0.327E-01]  d Energy =-0.4260708E-01-0.259E-03
 d Force = 0.2925681E+00[-0.723E-01, 0.657E+00]  d Ewald  = 0.2926326E+00-0.646E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     3.057215    1.305517
  FORCE total and by dimension   22.612222    2.412466
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.679263  see above
  kinetic energy EKIN   =        15.327121
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.352143 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1936: real time      0.2005
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135924.30 KBytes
  max/ min on nodes  :       6992.94       4319.76

    ORTHCH:  cpu time      0.2267: real time      0.2279
     LOOP+:  cpu time      8.6924: real time      8.7609


--------------------------------------- Iteration    849(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7761: real time      2.7964
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0633: real time      0.0640
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9112: real time      2.9328

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3463280E-01  (-0.2562157E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0485195 magnetization 

  free energy =  -0.180564460564E+04  energy without entropy=  -0.180564460564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0950: real time      0.0972
    SETDIJ:  cpu time      0.0149: real time      0.0150
    EDDIAG:  cpu time      0.3097: real time      0.3121
  RMM-DIIS:  cpu time      1.1582: real time      1.1663
    ORTHCH:  cpu time      0.0612: real time      0.0616
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0603: real time      0.0607
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.7008: real time      1.7145

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1771113E-02  (-0.1845371E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0492748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6271
  0.6271

  free energy =  -0.180564637675E+04  energy without entropy=  -0.180564637675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.2618: real time      0.2636
  RMM-DIIS:  cpu time      1.2862: real time      1.2954
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0558: real time      0.0561
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7410: real time      1.7534

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4360210E-03  (-0.4392486E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0496489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243  0.6243

  free energy =  -0.180564681277E+04  energy without entropy=  -0.180564681277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2502: real time      0.2527
  RMM-DIIS:  cpu time      0.9068: real time      0.9131
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2890: real time      1.2987

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2999345E-04  (-0.4653402E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0496489 magnetization 

  free energy =  -0.180564684276E+04  energy without entropy=  -0.180564684276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0548: real time      0.0552
    FORLOC:  cpu time      0.0391: real time      0.0393
    FORNL :  cpu time      0.6018: real time      0.6060
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1805.64684276 eV

  energy  without entropy=    -1805.64684276  energy(sigma->0) =    -1805.64684276
 
 d Force =-0.3268878E-01[-0.109E+00, 0.433E-01]  d Energy =-0.3242064E-01-0.268E-03
 d Force = 0.2659458E+00[-0.991E-01, 0.631E+00]  d Ewald  = 0.2659912E+00-0.455E-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     2.981440    1.305668
  FORCE total and by dimension   22.614840    2.447315
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.646843  see above
  kinetic energy EKIN   =        15.294362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.352481 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1891: real time      0.2229
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135932.96 KBytes
  max/ min on nodes  :       6997.02       4318.56

    ORTHCH:  cpu time      0.2270: real time      0.2284
     LOOP+:  cpu time      9.0114: real time      9.1175


--------------------------------------- Iteration    850(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7801: real time      2.7992
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0496: real time      0.0500
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9036: real time      2.9236

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2601800E-01  (-0.2139145E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0497783 magnetization 

  free energy =  -0.180562079477E+04  energy without entropy=  -0.180562079477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0213: real time      1.0282
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.4423

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2005200E-02  (-0.2105115E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0503342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6286
  0.6286

  free energy =  -0.180562279997E+04  energy without entropy=  -0.180562279997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2350: real time      0.2366
  RMM-DIIS:  cpu time      1.2775: real time      1.2870
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6929: real time      1.7050

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5375296E-03  (-0.5420983E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0505778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6430
  0.6430  0.6430

  free energy =  -0.180562333750E+04  energy without entropy=  -0.180562333750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0656
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8563: real time      0.8621
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2168: real time      1.2297

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2857020E-04  (-0.5118630E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0505778 magnetization 

  free energy =  -0.180562336607E+04  energy without entropy=  -0.180562336607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5832: real time      0.5864
    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  =     -1805.62336607 eV

  energy  without entropy=    -1805.62336607  energy(sigma->0) =    -1805.62336607
 
 d Force =-0.2379830E-01[-0.100E+00, 0.525E-01]  d Energy =-0.2347669E-01-0.322E-03
 d Force = 0.2333321E+00[-0.132E+00, 0.599E+00]  d Ewald  = 0.2333455E+00-0.134E-04


--------------------------------------------------------------------------------------------------------


    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     2.883065    1.304673
  FORCE total and by dimension   22.597592    2.466446
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.623366  see above
  kinetic energy EKIN   =        15.270463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.352903 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   400.823
 mean temperature <T/S>/<1/S>  :   400.823

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1948: real time      0.2144
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135939.66 KBytes
  max/ min on nodes  :       6996.62       4316.41

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.5947: real time      8.6796


--------------------------------------- Iteration    851(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8026: real time      2.8224
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9270: real time      2.9476

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1874751E-01  (-0.3364870E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0503618 magnetization 

  free energy =  -0.180560458999E+04  energy without entropy=  -0.180560458999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0196: real time      1.0264
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4326: real time      1.4419

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2121133E-02  (-0.2242137E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0510711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6195
  0.6195

  free energy =  -0.180560671113E+04  energy without entropy=  -0.180560671113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2401: real time      1.2519
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0953: real time      0.0960
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6964: real time      1.7112

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5115730E-03  (-0.5135543E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0513646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772  0.6772

  free energy =  -0.180560722270E+04  energy without entropy=  -0.180560722270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0693
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8760: real time      0.8821
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2426: real time      1.2512

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.3012210E-04  (-0.5787966E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0513646 magnetization 

  free energy =  -0.180560725282E+04  energy without entropy=  -0.180560725282E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5867: real time      0.5898
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1805.60725282 eV

  energy  without entropy=    -1805.60725282  energy(sigma->0) =    -1805.60725282
 
 d Force =-0.1641233E-01[-0.931E-01, 0.602E-01]  d Energy =-0.1611325E-01-0.299E-03
 d Force = 0.1933824E+00[-0.173E+00, 0.559E+00]  d Ewald  = 0.1933588E+00 0.236E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.1053


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.742538    1.303005
  FORCE total and by dimension   22.568709    2.490323
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.607253  see above
  kinetic energy EKIN   =        15.253937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.353315 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2080: real time      0.2362
    FEWALD:  cpu time      0.0163: real time      0.0164

 real space projection operators:
  total allocation   :     135935.73 KBytes
  max/ min on nodes  :       6999.81       4315.14

    ORTHCH:  cpu time      0.2276: real time      0.2289
     LOOP+:  cpu time      8.6742: real time      8.7948


--------------------------------------- Iteration    852(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8527: real time      2.8713
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9771: real time      2.9965

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1300427E-01  (-0.3373565E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0514947 magnetization 

  free energy =  -0.180559421843E+04  energy without entropy=  -0.180559421843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2340: real time      0.2354
  RMM-DIIS:  cpu time      1.0187: real time      1.0259
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4428

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2084296E-02  (-0.2218067E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0518415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5831
  0.5831

  free energy =  -0.180559630273E+04  energy without entropy=  -0.180559630273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2378: real time      0.2398
  RMM-DIIS:  cpu time      1.2042: real time      1.2128
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6222: real time      1.6338

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5319930E-03  (-0.5377079E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0519399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6913
  0.6913  0.6913

  free energy =  -0.180559683472E+04  energy without entropy=  -0.180559683472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2363: real time      0.2380
  RMM-DIIS:  cpu time      0.9694: real time      0.9762
    ORTHCH:  cpu time      0.0622: real time      0.0627
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3398: real time      1.3493

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.2097113E-04  (-0.5725149E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0519399 magnetization 

  free energy =  -0.180559685569E+04  energy without entropy=  -0.180559685569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0637: real time      0.0641
    FORLOC:  cpu time      0.0467: real time      0.0468
    FORNL :  cpu time      0.6741: real time      0.6779
    FORCOR:  cpu time      0.1129: real time      0.1133
    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  =     -1805.59685569 eV

  energy  without entropy=    -1805.59685569  energy(sigma->0) =    -1805.59685569
 
 d Force =-0.1069951E-01[-0.877E-01, 0.663E-01]  d Energy =-0.1039713E-01-0.302E-03
 d Force = 0.1456541E+00[-0.221E+00, 0.512E+00]  d Ewald  = 0.1455917E+00 0.625E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0807: 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     2.738709    1.300947
  FORCE total and by dimension   22.533055    2.673894
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.596856  see above
  kinetic energy EKIN   =        15.243126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.353730 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2082: real time      0.2159
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135955.16 KBytes
  max/ min on nodes  :       7002.30       4315.05

    ORTHCH:  cpu time      0.2470: real time      0.2484
     LOOP+:  cpu time      8.8961: real time      8.9653


--------------------------------------- Iteration    853(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0630
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.9041: real time      2.9250
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0538: real time      0.0541
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0368: real time      3.0586

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9126759E-02  (-0.3265645E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0510415 magnetization 

  free energy =  -0.180558770796E+04  energy without entropy=  -0.180558770796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0612
    SETDIJ:  cpu time      0.0128: real time      0.0128
    EDDIAG:  cpu time      0.2389: real time      0.2403
  RMM-DIIS:  cpu time      1.0400: real time      1.0470
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4635: real time      1.4730

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2224365E-02  (-0.2381374E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0519443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5742
  0.5742

  free energy =  -0.180558993233E+04  energy without entropy=  -0.180558993233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0815
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2357: real time      0.2373
  RMM-DIIS:  cpu time      1.2282: real time      1.2365
    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      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6670: real time      1.6780

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.6098039E-03  (-0.6160158E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0524215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7307
  0.7307  0.7307

  free energy =  -0.180559054213E+04  energy without entropy=  -0.180559054213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2567: real time      0.2584
  RMM-DIIS:  cpu time      0.9381: real time      0.9444
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3221: real time      1.3307

 eigenvalue-minimisations  :  1326
 total energy-change (2. order) :-0.2281573E-04  (-0.6369432E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0524215 magnetization 

  free energy =  -0.180559056495E+04  energy without entropy=  -0.180559056495E+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      0.5874: real time      0.5905
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0500: real time      0.0538
    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  =     -1805.59056495 eV

  energy  without entropy=    -1805.59056495  energy(sigma->0) =    -1805.59056495
 
 d Force =-0.6565330E-02[-0.839E-01, 0.708E-01]  d Energy =-0.6290746E-02-0.275E-03
 d Force = 0.9070924E-01[-0.275E+00, 0.457E+00]  d Ewald  = 0.9059736E-01 0.112E-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     2.862114    1.298601
  FORCE total and by dimension   22.492431    2.849029
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.590565  see above
  kinetic energy EKIN   =        15.236457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.354108 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1882: real time      0.2226
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135952.84 KBytes
  max/ min on nodes  :       7002.52       4314.16

    ORTHCH:  cpu time      0.2823: real time      0.2838
     LOOP+:  cpu time      8.8925: real time      8.9917


--------------------------------------- Iteration    854(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7896: real time      2.8085
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9130: real time      2.9328

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6190604E-02  (-0.3272448E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0523929 magnetization 

  free energy =  -0.180558435153E+04  energy without entropy=  -0.180558435153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.0229: real time      1.0298
    ORTHCH:  cpu time      0.0570: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4376: real time      1.4470

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2147922E-02  (-0.2301650E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0525799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5835
  0.5835

  free energy =  -0.180558649945E+04  energy without entropy=  -0.180558649945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2326: real time      0.2343
  RMM-DIIS:  cpu time      1.2052: real time      1.2135
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6190: real time      1.6300

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5642328E-03  (-0.5689504E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0526266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  0.7615  0.7615

  free energy =  -0.180558706368E+04  energy without entropy=  -0.180558706368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.9071: real time      0.9132
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2651: real time      1.2735

 eigenvalue-minimisations  :  1316
 total energy-change (2. order) :-0.2168613E-04  (-0.6484620E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0526266 magnetization 

  free energy =  -0.180558708537E+04  energy without entropy=  -0.180558708537E+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      0.5840: real time      0.5873
    FORCOR:  cpu time      0.1017: real time      0.1020
    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  =     -1805.58708537 eV

  energy  without entropy=    -1805.58708537  energy(sigma->0) =    -1805.58708537
 
 d Force =-0.3740945E-02[-0.812E-01, 0.738E-01]  d Energy =-0.3479579E-02-0.261E-03
 d Force = 0.2979359E-01[-0.335E+00, 0.395E+00]  d Ewald  = 0.2964942E-01 0.144E-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     3.024444    1.296199
  FORCE total and by dimension   22.450833    3.003421
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.587085  see above
  kinetic energy EKIN   =        15.232632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.354453 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1929: real time      0.2039
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135959.98 KBytes
  max/ min on nodes  :       7005.19       4311.19

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      8.5814: real time      8.6517


--------------------------------------- Iteration    855(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.8082: real time      2.8276
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9313: real time      2.9516

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3976379E-02  (-0.3022655E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0517206 magnetization 

  free energy =  -0.180558308730E+04  energy without entropy=  -0.180558308730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2348: real time      0.2362
  RMM-DIIS:  cpu time      1.0562: real time      1.0633
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4715: real time      1.4811

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2011870E-02  (-0.2116481E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0523432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.180558509917E+04  energy without entropy=  -0.180558509917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2644: real time      1.2726
    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      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6783: real time      1.6890

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5328735E-03  (-0.5319597E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0527509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6973
  0.6973  0.6973

  free energy =  -0.180558563205E+04  energy without entropy=  -0.180558563205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2354: real time      0.2368
  RMM-DIIS:  cpu time      0.8729: real time      0.8792
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2358: real time      1.2443

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.3080852E-04  (-0.5556210E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0527509 magnetization 

  free energy =  -0.180558566285E+04  energy without entropy=  -0.180558566285E+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      0.5868: real time      0.5903
    FORCOR:  cpu time      0.1023: real time      0.1062
    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  =     -1805.58566285 eV

  energy  without entropy=    -1805.58566285  energy(sigma->0) =    -1805.58566285
 
 d Force =-0.1645039E-02[-0.790E-01, 0.757E-01]  d Energy =-0.1422513E-02-0.223E-03
 d Force =-0.3544730E-01[-0.399E+00, 0.328E+00]  d Ewald  =-0.3561775E-01 0.170E-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     3.163406    1.293866
  FORCE total and by dimension   22.410417    3.133737
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.585663  see above
  kinetic energy EKIN   =        15.230919
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.354744 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1866: real time      0.2205
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135952.78 KBytes
  max/ min on nodes  :       7008.49       4308.32

    ORTHCH:  cpu time      0.2244: real time      0.2256
     LOOP+:  cpu time      8.6604: real time      8.7587


--------------------------------------- Iteration    856(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8011: real time      2.8209
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9246: real time      2.9452

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2455868E-02  (-0.2856862E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0520972 magnetization 

  free energy =  -0.180558317618E+04  energy without entropy=  -0.180558317618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0616
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0648: real time      1.0720
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4778: real time      1.4890

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2129042E-02  (-0.2223710E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0524567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6981
  0.6981

  free energy =  -0.180558530522E+04  energy without entropy=  -0.180558530522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      1.2143: real time      1.2240
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6267: real time      1.6392

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5756624E-03  (-0.5753601E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0526933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662  0.6662

  free energy =  -0.180558588088E+04  energy without entropy=  -0.180558588088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      0.8650: real time      0.8715
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2225: real time      1.2315

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.3660934E-04  (-0.5530463E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0526933 magnetization 

  free energy =  -0.180558591749E+04  energy without entropy=  -0.180558591749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5824: real time      0.5859
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0495: 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  =     -1805.58591749 eV

  energy  without entropy=    -1805.58591749  energy(sigma->0) =    -1805.58591749
 
 d Force = 0.1022350E-04[-0.774E-01, 0.774E-01]  d Energy = 0.2546374E-03-0.244E-03
 d Force =-0.1034726E+00[-0.465E+00, 0.258E+00]  d Ewald  =-0.1036636E+00 0.191E-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     3.270188    1.291385
  FORCE total and by dimension   22.367443    3.232929
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.585917  see above
  kinetic energy EKIN   =        15.230870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.355048 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1936: real time      0.2013
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135949.73 KBytes
  max/ min on nodes  :       7011.13       4308.05

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      8.5975: real time      8.6696


--------------------------------------- Iteration    857(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7156: real time      2.7364
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8385: real time      2.8601

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1103043E-02  (-0.3054973E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0516006 magnetization 

  free energy =  -0.180558477784E+04  energy without entropy=  -0.180558477784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.0523: real time      1.0690
    ORTHCH:  cpu time      0.0994: real time      0.0998
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5082: real time      1.5276

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2074336E-02  (-0.2160087E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0522332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935

  free energy =  -0.180558685218E+04  energy without entropy=  -0.180558685218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2916: real time      0.2936
  RMM-DIIS:  cpu time      1.3110: real time      1.3220
    ORTHCH:  cpu time      0.0649: real time      0.0654
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0657: real time      0.0662
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8057: real time      1.8203

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5556122E-03  (-0.5550410E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0526025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451  0.6451

  free energy =  -0.180558740779E+04  energy without entropy=  -0.180558740779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0652: real time      0.0993
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2870: real time      0.2895
  RMM-DIIS:  cpu time      1.0236: real time      1.0313
    ORTHCH:  cpu time      0.0642: real time      0.0646
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.4541: real time      1.4988

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3777473E-04  (-0.5407314E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0526025 magnetization 

  free energy =  -0.180558744556E+04  energy without entropy=  -0.180558744556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0658: real time      0.0662
    FORLOC:  cpu time      0.0474: real time      0.0476
    FORNL :  cpu time      0.6826: real time      0.6867
    FORCOR:  cpu time      0.1164: real time      0.1168
    FORHAR:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.58744556 eV

  energy  without entropy=    -1805.58744556  energy(sigma->0) =    -1805.58744556
 
 d Force = 0.1260869E-02[-0.760E-01, 0.786E-01]  d Energy = 0.1528071E-02-0.267E-03
 d Force =-0.1729433E+00[-0.532E+00, 0.186E+00]  d Ewald  =-0.1731401E+00 0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0821: 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     3.330317    1.288897
  FORCE total and by dimension   22.324344    3.288516
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.587446  see above
  kinetic energy EKIN   =        15.232078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.355368 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2101: real time      0.2172
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135958.53 KBytes
  max/ min on nodes  :       7011.58       4306.49

    ORTHCH:  cpu time      0.2482: real time      0.2497
     LOOP+:  cpu time      9.1507: real time      9.2708


--------------------------------------- Iteration    858(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0632
    SETDIJ:  cpu time      0.0138: real time      0.0139
     EDDAV:  cpu time      2.8917: real time      2.9125
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0235: real time      3.0452

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2646450E-04  (-0.3547486E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0517085 magnetization 

  free energy =  -0.180558743425E+04  energy without entropy=  -0.180558743425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0115
    EDDIAG:  cpu time      0.2390: real time      0.2406
  RMM-DIIS:  cpu time      1.0481: real time      1.0744
    ORTHCH:  cpu time      0.0576: real time      0.0581
       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      1.4695: real time      1.4989

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2114658E-02  (-0.2204843E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0518949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006

  free energy =  -0.180558954891E+04  energy without entropy=  -0.180558954891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2366: real time      0.2381
  RMM-DIIS:  cpu time      1.2123: real time      1.2206
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6311: real time      1.6420

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5302938E-03  (-0.5320213E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0520434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6071
  0.6071  0.6071

  free energy =  -0.180559007920E+04  energy without entropy=  -0.180559007920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2953: real time      0.2970
  RMM-DIIS:  cpu time      0.8798: real time      0.8859
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3035: real time      1.3121

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.3489015E-04  (-0.5717637E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0520434 magnetization 

  free energy =  -0.180559011409E+04  energy without entropy=  -0.180559011409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5859: real time      0.5896
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0608: real time      0.0610
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.59011409 eV

  energy  without entropy=    -1805.59011409  energy(sigma->0) =    -1805.59011409
 
 d Force = 0.2423200E-02[-0.746E-01, 0.795E-01]  d Energy = 0.2668531E-02-0.245E-03
 d Force =-0.2428932E+00[-0.600E+00, 0.114E+00]  d Ewald  =-0.2430804E+00 0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0961


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.343589    1.286080
  FORCE total and by dimension   22.275564    3.301295
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.590114  see above
  kinetic energy EKIN   =        15.234441
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.355673 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1944: real time      0.2015
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135955.79 KBytes
  max/ min on nodes  :       7013.37       4304.45

    ORTHCH:  cpu time      0.2439: real time      0.2452
     LOOP+:  cpu time      8.8278: real time      8.9171


--------------------------------------- Iteration    859(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7936: real time      2.8135
       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      2.9167: real time      2.9376

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1609535E-02  (-0.2338965E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0506868 magnetization 

  free energy =  -0.180559168874E+04  energy without entropy=  -0.180559168874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2350: real time      0.2366
  RMM-DIIS:  cpu time      1.0422: real time      1.0494
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4590: real time      1.4689

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1770561E-02  (-0.1880985E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0512950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5326
  0.5326

  free energy =  -0.180559345930E+04  energy without entropy=  -0.180559345930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0877
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2643: real time      0.2658
  RMM-DIIS:  cpu time      1.2086: real time      1.2170
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0015
    CHARGE:  cpu time      0.0527: real time      0.0535
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6832: real time      1.6959

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5005650E-03  (-0.5082796E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0516075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6961
  0.6961  0.6961

  free energy =  -0.180559395987E+04  energy without entropy=  -0.180559395987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.9136: real time      0.9199
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2723: real time      1.2809

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.1583051E-04  (-0.4971331E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0516075 magnetization 

  free energy =  -0.180559397570E+04  energy without entropy=  -0.180559397570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5881: real time      0.5918
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1805.59397570 eV

  energy  without entropy=    -1805.59397570  energy(sigma->0) =    -1805.59397570
 
 d Force = 0.3563738E-02[-0.733E-01, 0.804E-01]  d Energy = 0.3861601E-02-0.298E-03
 d Force =-0.3130072E+00[-0.667E+00, 0.414E-01]  d Ewald  =-0.3131897E+00 0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.1064


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.308329    1.283056
  FORCE total and by dimension   22.223177    3.269949
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.593976  see above
  kinetic energy EKIN   =        15.237936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.356040 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1856: real time      0.2134
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135951.12 KBytes
  max/ min on nodes  :       7014.65       4303.45

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.6838: real time      8.7955


--------------------------------------- Iteration    860(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.0240: real time      3.0512
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0643: real time      0.0646
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1637: real time      3.1919

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1975010E-02  (-0.2846142E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0507293 magnetization 

  free energy =  -0.180559593488E+04  energy without entropy=  -0.180559593488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0900
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2720: real time      0.2745
  RMM-DIIS:  cpu time      1.1596: real time      1.1697
    ORTHCH:  cpu time      0.0627: real time      0.0632
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0632: real time      0.0636
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6630: real time      1.6775

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2056952E-02  (-0.2220020E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0508609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6072
  0.6072

  free energy =  -0.180559799183E+04  energy without entropy=  -0.180559799183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0633
    SETDIJ:  cpu time      0.0137: real time      0.0137
    EDDIAG:  cpu time      0.2718: real time      0.2741
  RMM-DIIS:  cpu time      1.3629: real time      1.3751
    ORTHCH:  cpu time      0.0625: real time      0.0629
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0624: real time      0.0631
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8382: real time      1.8547

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5651165E-03  (-0.5713425E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0509609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  0.7656  0.7656

  free energy =  -0.180559855694E+04  energy without entropy=  -0.180559855694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0884: real time      0.0891
    SETDIJ:  cpu time      0.0146: real time      0.0147
    EDDIAG:  cpu time      0.3564: real time      0.3593
  RMM-DIIS:  cpu time      1.0266: real time      1.0356
    ORTHCH:  cpu time      0.0637: real time      0.0644
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.5502: real time      1.5635

 eigenvalue-minimisations  :  1313
 total energy-change (2. order) :-0.1704656E-04  (-0.6149364E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0509609 magnetization 

  free energy =  -0.180559857399E+04  energy without entropy=  -0.180559857399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0636: real time      0.0641
    FORLOC:  cpu time      0.0458: real time      0.0459
    FORNL :  cpu time      0.6786: real time      0.6826
    FORCOR:  cpu time      0.1149: real time      0.1155
    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  =     -1805.59857399 eV

  energy  without entropy=    -1805.59857399  energy(sigma->0) =    -1805.59857399
 
 d Force = 0.4362124E-02[-0.725E-01, 0.812E-01]  d Energy = 0.4598295E-02-0.236E-03
 d Force =-0.3834514E+00[-0.735E+00,-0.315E-01]  d Ewald  =-0.3836078E+00 0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0844: 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     3.228193    1.279573
  FORCE total and by dimension   22.162860    3.197712
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.598574  see above
  kinetic energy EKIN   =        15.242212
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.356362 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   394.253
 mean temperature <T/S>/<1/S>  :   394.253

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.2146: real time      0.2284
    FEWALD:  cpu time      0.0086: real time      0.0087

 real space projection operators:
  total allocation   :     135950.14 KBytes
  max/ min on nodes  :       7014.71       4304.05

    ORTHCH:  cpu time      0.2468: real time      0.2483
     LOOP+:  cpu time      9.7555: real time      9.8648


--------------------------------------- Iteration    861(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0620
    SETDIJ:  cpu time      0.0137: real time      0.0137
     EDDAV:  cpu time      3.0133: real time      3.0399
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0629: real time      0.0633
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1544: real time      3.1820

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2034875E-02  (-0.2740866E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0496893 magnetization 

  free energy =  -0.180560059182E+04  energy without entropy=  -0.180560059182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0641
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2669: real time      0.2690
  RMM-DIIS:  cpu time      1.1456: real time      1.1556
    ORTHCH:  cpu time      0.0623: real time      0.0627
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0640: real time      0.0644
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6181: real time      1.6320

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2087870E-02  (-0.2189409E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0500055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5885
  0.5885

  free energy =  -0.180560267969E+04  energy without entropy=  -0.180560267969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0628
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2677: real time      0.2700
  RMM-DIIS:  cpu time      1.4655: real time      1.4786
    ORTHCH:  cpu time      0.0618: real time      0.0622
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0618: real time      0.0622
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9353: real time      1.9522

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5659260E-03  (-0.5687877E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0502351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7025
  0.7025  0.7025

  free energy =  -0.180560324562E+04  energy without entropy=  -0.180560324562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0641
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2682: real time      0.2704
  RMM-DIIS:  cpu time      0.9970: real time      1.0053
    ORTHCH:  cpu time      0.0613: real time      0.0616
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4044: real time      1.4162

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.3209655E-04  (-0.5951993E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0502351 magnetization 

  free energy =  -0.180560327771E+04  energy without entropy=  -0.180560327771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0616: real time      0.0620
    FORLOC:  cpu time      0.0452: real time      0.0453
    FORNL :  cpu time      0.6589: real time      0.6625
    FORCOR:  cpu time      0.1103: real time      0.1108
    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  =     -1805.60327771 eV

  energy  without entropy=    -1805.60327771  energy(sigma->0) =    -1805.60327771
 
 d Force = 0.4450954E-02[-0.724E-01, 0.813E-01]  d Energy = 0.4703721E-02-0.253E-03
 d Force =-0.4545653E+00[-0.804E+00,-0.105E+00]  d Ewald  =-0.4547076E+00 0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0800: 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     3.107357    1.275866
  FORCE total and by dimension   22.098645    3.086917
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.603278  see above
  kinetic energy EKIN   =        15.246567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.356711 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1972: real time      0.2416
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135952.95 KBytes
  max/ min on nodes  :       7015.75       4303.19

    ORTHCH:  cpu time      0.2410: real time      0.2425
     LOOP+:  cpu time      9.5940: real time      9.7188


--------------------------------------- Iteration    862(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time      2.9418: real time      2.9619
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0706: real time      3.0917

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1557184E-02  (-0.2604170E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0491155 magnetization 

  free energy =  -0.180560480280E+04  energy without entropy=  -0.180560480280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0263: real time      1.0333
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4406: real time      1.4503

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1834897E-02  (-0.1945404E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0491217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7144
  0.7144

  free energy =  -0.180560663770E+04  energy without entropy=  -0.180560663770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2522: real time      1.2609
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6639: real time      1.6752

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5023303E-03  (-0.4979235E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0492472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916  0.6916

  free energy =  -0.180560714003E+04  energy without entropy=  -0.180560714003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.8589: real time      0.8647
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2173: real time      1.2255

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3274921E-04  (-0.5165755E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0492472 magnetization 

  free energy =  -0.180560717278E+04  energy without entropy=  -0.180560717278E+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      0.5883: real time      0.5918
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1805.60717278 eV

  energy  without entropy=    -1805.60717278  energy(sigma->0) =    -1805.60717278
 
 d Force = 0.3610210E-02[-0.734E-01, 0.806E-01]  d Energy = 0.3895065E-02-0.285E-03
 d Force =-0.5265755E+00[-0.874E+00,-0.179E+00]  d Ewald  =-0.5266989E+00 0.123E-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     2.946767    1.272035
  FORCE total and by dimension   22.032292    2.936890
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.607173  see above
  kinetic energy EKIN   =        15.250079
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.357094 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2340: real time      0.2689
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135948.38 KBytes
  max/ min on nodes  :       7016.58       4301.03

    ORTHCH:  cpu time      0.2284: real time      0.2302
     LOOP+:  cpu time      8.7870: real time      8.9008


--------------------------------------- Iteration    863(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7361: real time      2.7554
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8585: real time      2.8787

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7395876E-03  (-0.2746845E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0476956 magnetization 

  free energy =  -0.180560640044E+04  energy without entropy=  -0.180560640044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2338: real time      0.2355
  RMM-DIIS:  cpu time      1.0215: real time      1.0284
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4376: real time      1.4473

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2066067E-02  (-0.2164418E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0479802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  0.7078

  free energy =  -0.180560846651E+04  energy without entropy=  -0.180560846651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      1.2105: real time      1.2188
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6247: real time      1.6359

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5845426E-03  (-0.5840935E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0481932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6151
  0.6151  0.6151

  free energy =  -0.180560905105E+04  energy without entropy=  -0.180560905105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      0.8644: real time      0.8706
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2249: real time      1.2335

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3905467E-04  (-0.5365647E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0481932 magnetization 

  free energy =  -0.180560909010E+04  energy without entropy=  -0.180560909010E+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      0.5892: real time      0.5936
    FORCOR:  cpu time      0.1260: real time      0.1275
    FORHAR:  cpu time      0.0621: real time      0.0623
    MIXING:  cpu time      0.0017: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.60909010 eV

  energy  without entropy=    -1805.60909010  energy(sigma->0) =    -1805.60909010
 
 d Force = 0.1645588E-02[-0.756E-01, 0.789E-01]  d Energy = 0.1917328E-02-0.272E-03
 d Force =-0.5993101E+00[-0.944E+00,-0.254E+00]  d Ewald  =-0.5994121E+00 0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0854: 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     2.857268    1.268376
  FORCE total and by dimension   21.968912    2.767819
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0005: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.609090  see above
  kinetic energy EKIN   =        15.251635
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.357455 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2446: real time      0.2553
    FEWALD:  cpu time      0.0114: real time      0.0114

 real space projection operators:
  total allocation   :     135952.98 KBytes
  max/ min on nodes  :       7019.18       4302.88

    ORTHCH:  cpu time      0.3203: real time      0.3226
     LOOP+:  cpu time      8.6961: real time      8.7711


--------------------------------------- Iteration    864(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0627
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9709: real time      2.9948
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0589: real time      0.0593
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.1082: real time      3.1335

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3551271E-02  (-0.3915061E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0468964 magnetization 

  free energy =  -0.180560549978E+04  energy without entropy=  -0.180560549978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0627: real time      0.0684
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2445: real time      0.2461
  RMM-DIIS:  cpu time      1.0626: real time      1.0699
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4953: real time      1.5107

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2115180E-02  (-0.2202821E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0468879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426

  free energy =  -0.180560761496E+04  energy without entropy=  -0.180560761496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2370: real time      0.2386
  RMM-DIIS:  cpu time      1.2182: real time      1.2271
    ORTHCH:  cpu time      0.0573: 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      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6386: real time      1.6502

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5279344E-03  (-0.5255915E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0468910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6072
  0.6072  0.6072

  free energy =  -0.180560814289E+04  energy without entropy=  -0.180560814289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      0.8695: real time      0.8758
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2336: real time      1.2423

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3794341E-04  (-0.5575366E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0468910 magnetization 

  free energy =  -0.180560818084E+04  energy without entropy=  -0.180560818084E+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      0.5840: real time      0.5875
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0507: real time      0.0510
    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  =     -1805.60818084 eV

  energy  without entropy=    -1805.60818084  energy(sigma->0) =    -1805.60818084
 
 d Force =-0.1235512E-02[-0.785E-01, 0.760E-01]  d Energy =-0.9092678E-03-0.326E-03
 d Force =-0.6719005E+00[-0.101E+01,-0.330E+00]  d Ewald  =-0.6719934E+00 0.929E-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     2.950397    1.265230
  FORCE total and by dimension   21.914431    2.766359
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.608181  see above
  kinetic energy EKIN   =        15.250333
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.357848 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2093: real time      0.2420
    FEWALD:  cpu time      0.0240: real time      0.0241

 real space projection operators:
  total allocation   :     135957.45 KBytes
  max/ min on nodes  :       7020.38       4300.02

    ORTHCH:  cpu time      0.2336: real time      0.2351
     LOOP+:  cpu time      8.8653: real time      9.0201


--------------------------------------- Iteration    865(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9588: real time      2.9790
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0599: real time      0.0601
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      3.0940: real time      3.1151

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6932818E-02  (-0.3238747E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0449310 magnetization 

  free energy =  -0.180560121008E+04  energy without entropy=  -0.180560121008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2668: real time      0.2685
  RMM-DIIS:  cpu time      1.1617: real time      1.1694
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6097: real time      1.6202

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1992062E-02  (-0.2124886E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0453645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6030
  0.6030

  free energy =  -0.180560320214E+04  energy without entropy=  -0.180560320214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.2000: real time      1.2086
    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      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6136: real time      1.6248

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.5174405E-03  (-0.5213890E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0457068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7085
  0.7085  0.7085

  free energy =  -0.180560371958E+04  energy without entropy=  -0.180560371958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2328: real time      0.2344
  RMM-DIIS:  cpu time      1.3646: real time      1.3732
    ORTHCH:  cpu time      0.5206: real time      0.5226
       DOS:  cpu time      0.1727: real time      0.1731
    --------------------------------------------
      LOOP:  cpu time      2.3611: real time      2.3743

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2382281E-04  (-0.5772152E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0457068 magnetization 

  free energy =  -0.180560374340E+04  energy without entropy=  -0.180560374340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.1311: real time      0.1316
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6248: real time      0.6282
    FORCOR:  cpu time      0.1003: real time      0.1008
    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  =     -1805.60374340 eV

  energy  without entropy=    -1805.60374340  energy(sigma->0) =    -1805.60374340
 
 d Force =-0.4656386E-02[-0.819E-01, 0.726E-01]  d Energy =-0.4437436E-02-0.219E-03
 d Force =-0.7429333E+00[-0.108E+01,-0.404E+00]  d Ewald  =-0.7430157E+00 0.824E-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     3.014736    1.262795
  FORCE total and by dimension   21.872256    2.835368
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.603743  see above
  kinetic energy EKIN   =        15.245642
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.358101 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1868: real time      0.2487
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135952.48 KBytes
  max/ min on nodes  :       7022.13       4295.20

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time     10.1382: real time     10.2667


--------------------------------------- Iteration    866(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8453: real time      2.8668
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9698: real time      2.9920

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1119452E-01  (-0.3434198E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0442791 magnetization 

  free energy =  -0.180559252505E+04  energy without entropy=  -0.180559252505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0283: real time      1.0362
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4435: real time      1.4541

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.2459399E-02  (-0.2623131E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0442207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5926
  0.5926

  free energy =  -0.180559498445E+04  energy without entropy=  -0.180559498445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      1.2125: real time      1.2236
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6261: real time      1.6401

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7060641E-03  (-0.7092806E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0442368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7555
  0.7555  0.7555

  free energy =  -0.180559569052E+04  energy without entropy=  -0.180559569052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.9329: real time      0.9401
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2922: real time      1.3017

 eigenvalue-minimisations  :  1354
 total energy-change (2. order) :-0.2716214E-04  (-0.7002337E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0442368 magnetization 

  free energy =  -0.180559571768E+04  energy without entropy=  -0.180559571768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0482: real time      0.0484
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6191: real time      0.6227
    FORCOR:  cpu time      0.0998: real time      0.1001
    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  =     -1805.59571768 eV

  energy  without entropy=    -1805.59571768  energy(sigma->0) =    -1805.59571768
 
 d Force =-0.8244573E-02[-0.854E-01, 0.689E-01]  d Energy =-0.8025722E-02-0.219E-03
 d Force =-0.8105537E+00[-0.115E+01,-0.475E+00]  d Ewald  =-0.8106331E+00 0.794E-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     3.047468    1.261275
  FORCE total and by dimension   21.845930    2.869737
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.595718  see above
  kinetic energy EKIN   =        15.237403
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.358314 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1967: real time      0.2034
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135947.61 KBytes
  max/ min on nodes  :       7022.72       4295.65

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.7430: real time      8.8537


--------------------------------------- Iteration    867(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9458: real time      2.9679
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0680: real time      3.0910

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1438225E-01  (-0.5243238E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0421043 magnetization 

  free energy =  -0.180558130827E+04  energy without entropy=  -0.180558130827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2344: real time      0.2362
  RMM-DIIS:  cpu time      1.1170: real time      1.1253
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0607: real time      0.0610
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5478: real time      1.5590

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2567184E-02  (-0.2712381E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0424738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6135
  0.6135

  free energy =  -0.180558387545E+04  energy without entropy=  -0.180558387545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2560: real time      0.2578
  RMM-DIIS:  cpu time      1.3012: real time      1.3109
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0571: real time      0.0575
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7526: real time      1.7653

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.6790562E-03  (-0.6710844E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0428557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  0.7639  0.7639

  free energy =  -0.180558455451E+04  energy without entropy=  -0.180558455451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2407: real time      0.2424
  RMM-DIIS:  cpu time      0.9527: real time      0.9600
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3246: real time      1.3347

 eigenvalue-minimisations  :  1335
 total energy-change (2. order) :-0.3803865E-04  (-0.7482384E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0428557 magnetization 

  free energy =  -0.180558459255E+04  energy without entropy=  -0.180558459255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5889: real time      0.5981
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1805.58459255 eV

  energy  without entropy=    -1805.58459255  energy(sigma->0) =    -1805.58459255
 
 d Force =-0.1136383E-01[-0.882E-01, 0.654E-01]  d Energy =-0.1112513E-01-0.239E-03
 d Force =-0.8723868E+00[-0.120E+01,-0.540E+00]  d Ewald  =-0.8724587E+00 0.719E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     3.049669    1.260763
  FORCE total and by dimension   21.837054    2.871857
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.584593  see above
  kinetic energy EKIN   =        15.226091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.358502 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1883: real time      0.2205
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135953.84 KBytes
  max/ min on nodes  :       7022.86       4293.95

    ORTHCH:  cpu time      0.2247: real time      0.2262
     LOOP+:  cpu time      9.0409: real time      9.1556


--------------------------------------- Iteration    868(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.2093: real time      3.2341
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0572: real time      0.0575
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.3406: real time      3.3662

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1595619E-01  (-0.3253276E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0414760 magnetization 

  free energy =  -0.180556859832E+04  energy without entropy=  -0.180556859832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0634
    SETDIJ:  cpu time      0.0143: real time      0.0144
    EDDIAG:  cpu time      0.2805: real time      0.2821
  RMM-DIIS:  cpu time      1.1112: real time      1.1187
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5780: real time      1.5883

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.2151834E-02  (-0.2255374E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0412734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  0.6269

  free energy =  -0.180557075015E+04  energy without entropy=  -0.180557075015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2550: real time      0.2580
  RMM-DIIS:  cpu time      1.5306: real time      1.5415
    ORTHCH:  cpu time      0.3639: real time      0.3665
       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      2.2735: real time      2.2906

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5976640E-03  (-0.5937392E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0411938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  0.6584  0.6584

  free energy =  -0.180557134782E+04  energy without entropy=  -0.180557134782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2443: real time      0.2468
  RMM-DIIS:  cpu time      0.8784: real time      0.8853
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2512: real time      1.2615

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.3950812E-04  (-0.6016083E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0411938 magnetization 

  free energy =  -0.180557138732E+04  energy without entropy=  -0.180557138732E+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      0.5839: real time      0.5873
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1805.57138732 eV

  energy  without entropy=    -1805.57138732  energy(sigma->0) =    -1805.57138732
 
 d Force =-0.1343638E-01[-0.899E-01, 0.630E-01]  d Energy =-0.1320522E-01-0.231E-03
 d Force =-0.9260485E+00[-0.125E+01,-0.599E+00]  d Ewald  =-0.9261135E+00 0.650E-04


--------------------------------------------------------------------------------------------------------


    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     3.063965    1.261333
  FORCE total and by dimension   21.846921    2.840286
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.571387  see above
  kinetic energy EKIN   =        15.212752
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.358636 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1957: real time      0.2032
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135964.39 KBytes
  max/ min on nodes  :       7023.48       4293.03

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      9.7936: real time      9.8757


--------------------------------------- Iteration    869(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8342: real time      2.8572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9582: real time      2.9821

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1617118E-01  (-0.2728530E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0396873 magnetization 

  free energy =  -0.180555517664E+04  energy without entropy=  -0.180555517664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0805: real time      1.0882
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4934: real time      1.5037

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2002618E-02  (-0.2091854E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0395802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.180555717925E+04  energy without entropy=  -0.180555717925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0624
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2327
  RMM-DIIS:  cpu time      1.2139: real time      1.2229
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6244: real time      1.6384

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5644281E-03  (-0.5607767E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0395639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399  0.6399

  free energy =  -0.180555774368E+04  energy without entropy=  -0.180555774368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      0.8620: real time      0.8687
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2214: real time      1.2303

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3744524E-04  (-0.5388628E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0395639 magnetization 

  free energy =  -0.180555778113E+04  energy without entropy=  -0.180555778113E+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      0.5918: real time      0.5961
    FORCOR:  cpu time      0.1133: real time      0.1138
    FORHAR:  cpu time      0.0583: real time      0.0585
    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  =     -1805.55778113 eV

  energy  without entropy=    -1805.55778113  energy(sigma->0) =    -1805.55778113
 
 d Force =-0.1388993E-01[-0.898E-01, 0.621E-01]  d Energy =-0.1360620E-01-0.284E-03
 d Force =-0.9690528E+00[-0.129E+01,-0.646E+00]  d Ewald  =-0.9691084E+00 0.556E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0835: 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     3.062660    1.262925
  FORCE total and by dimension   21.874495    2.780205
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.557781  see above
  kinetic energy EKIN   =        15.199001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.358780 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2165: real time      0.2233
    FEWALD:  cpu time      0.0078: real time      0.0080

 real space projection operators:
  total allocation   :     135976.95 KBytes
  max/ min on nodes  :       7027.30       4293.83

    ORTHCH:  cpu time      0.2559: real time      0.2578
     LOOP+:  cpu time      8.7389: real time      8.8346


--------------------------------------- Iteration    870(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0139: real time      0.0139
     EDDAV:  cpu time      2.8594: real time      2.8813
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0559: real time      0.0562
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9944: real time      3.0173

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1387122E-01  (-0.3269575E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0383572 magnetization 

  free energy =  -0.180554387246E+04  energy without entropy=  -0.180554387246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2446: real time      0.2463
  RMM-DIIS:  cpu time      1.0959: real time      1.1061
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5231: real time      1.5363

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1910657E-02  (-0.2017648E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0379555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162

  free energy =  -0.180554578312E+04  energy without entropy=  -0.180554578312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2367: real time      0.2384
  RMM-DIIS:  cpu time      1.2082: real time      1.2168
    ORTHCH:  cpu time      0.0585: real time      0.0589
       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      1.6275: real time      1.6412

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4896734E-03  (-0.4855483E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0377748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7094
  0.7094  0.7094

  free energy =  -0.180554627279E+04  energy without entropy=  -0.180554627279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      0.8618: real time      0.8688
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2236: real time      1.2330

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3460272E-04  (-0.5365720E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0377748 magnetization 

  free energy =  -0.180554630740E+04  energy without entropy=  -0.180554630740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5831: real time      0.5863
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1805.54630740 eV

  energy  without entropy=    -1805.54630740  energy(sigma->0) =    -1805.54630740
 
 d Force =-0.1179168E-01[-0.868E-01, 0.632E-01]  d Energy =-0.1147373E-01-0.318E-03
 d Force =-0.9994564E+00[-0.132E+01,-0.682E+00]  d Ewald  =-0.9995003E+00 0.439E-04


--------------------------------------------------------------------------------------------------------


    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     3.035929    1.265295
  FORCE total and by dimension   21.915544    2.691415
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.546307  see above
  kinetic energy EKIN   =        15.187379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.358928 eV

  maximum distance moved by ions :      0.92E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   394.077
 mean temperature <T/S>/<1/S>  :   394.077

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2001: real time      0.2128
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135964.44 KBytes
  max/ min on nodes  :       7031.09       4294.45

    ORTHCH:  cpu time      0.2255: real time      0.2267
     LOOP+:  cpu time      8.7204: real time      8.8094


--------------------------------------- Iteration    871(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7115: real time      2.7313
       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      2.8357: real time      2.8563

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8824856E-02  (-0.2442936E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0363561 magnetization 

  free energy =  -0.180553744794E+04  energy without entropy=  -0.180553744794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.0680: real time      1.0758
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0648: real time      0.0651
    MIXING:  cpu time      0.0058: real time      0.0058
    --------------------------------------------
      LOOP:  cpu time      1.5015: real time      1.5120

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1844768E-02  (-0.1938002E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0360785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464

  free energy =  -0.180553929270E+04  energy without entropy=  -0.180553929270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0707: real time      0.0712
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2111: real time      1.2201
    ORTHCH:  cpu time      0.0574: real time      0.0577
       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      1.6364: real time      1.6480

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5184679E-03  (-0.5213602E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0359914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398  0.6398

  free energy =  -0.180553981117E+04  energy without entropy=  -0.180553981117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.8792: real time      0.8854
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2370: real time      1.2456

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3163108E-04  (-0.5055012E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0359914 magnetization 

  free energy =  -0.180553984280E+04  energy without entropy=  -0.180553984280E+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      0.5855: real time      0.5887
    FORCOR:  cpu time      0.1008: real time      0.1013
    FORHAR:  cpu time      0.0496: 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  =     -1805.53984280 eV

  energy  without entropy=    -1805.53984280  energy(sigma->0) =    -1805.53984280
 
 d Force =-0.6762036E-02[-0.811E-01, 0.676E-01]  d Energy =-0.6464592E-02-0.297E-03
 d Force =-0.1016125E+01[-0.133E+01,-0.703E+00]  d Ewald  =-0.1016159E+01 0.338E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     2.982973    1.268062
  FORCE total and by dimension   21.963472    2.589533
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.539843  see above
  kinetic energy EKIN   =        15.180802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.359041 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1871: real time      0.2138
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135959.84 KBytes
  max/ min on nodes  :       7030.25       4292.27

    ORTHCH:  cpu time      0.2696: real time      0.2710
     LOOP+:  cpu time      8.5965: real time      8.6956


--------------------------------------- Iteration    872(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7573: real time      2.7767
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8808: real time      2.9010

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8543185E-03  (-0.3294665E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0342942 magnetization 

  free energy =  -0.180553895685E+04  energy without entropy=  -0.180553895685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0623
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.0192: real time      1.0278
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4349: real time      1.4462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1959371E-02  (-0.2047102E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0339848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5673
  0.5673

  free energy =  -0.180554091622E+04  energy without entropy=  -0.180554091622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2340: real time      0.2357
  RMM-DIIS:  cpu time      1.2477: real time      1.2564
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6619: real time      1.6735

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5241833E-03  (-0.5260158E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0339014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6241
  0.6241  0.6241

  free energy =  -0.180554144041E+04  energy without entropy=  -0.180554144041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      0.8757: real time      0.8825
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0048: real time      0.0048
    --------------------------------------------
      LOOP:  cpu time      1.2398: real time      1.2489

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2880995E-04  (-0.5372781E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0339014 magnetization 

  free energy =  -0.180554146922E+04  energy without entropy=  -0.180554146922E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0745: real time      0.0749
    FORLOC:  cpu time      0.0445: real time      0.0447
    FORNL :  cpu time      0.5944: real time      0.5984
    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  =     -1805.54146922 eV

  energy  without entropy=    -1805.54146922  energy(sigma->0) =    -1805.54146922
 
 d Force = 0.1294628E-02[-0.722E-01, 0.748E-01]  d Energy = 0.1626414E-02-0.332E-03
 d Force =-0.1018721E+01[-0.133E+01,-0.711E+00]  d Ewald  =-0.1018735E+01 0.147E-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     2.901804    1.271181
  FORCE total and by dimension   22.017505    2.608588
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.541469  see above
  kinetic energy EKIN   =        15.182286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.359183 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1952: real time      0.2030
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135976.19 KBytes
  max/ min on nodes  :       7032.09       4291.80

    ORTHCH:  cpu time      0.2278: real time      0.2294
     LOOP+:  cpu time      8.6102: real time      8.6812


--------------------------------------- Iteration    873(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0687: real time      0.0692
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8243: real time      2.8464
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0559: real time      0.0563
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9629: real time      2.9860

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1024723E-01  (-0.3303785E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0316348 magnetization 

  free energy =  -0.180555168764E+04  energy without entropy=  -0.180555168764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2444: real time      0.2460
  RMM-DIIS:  cpu time      1.0473: real time      1.0547
    ORTHCH:  cpu time      0.0575: real time      0.0578
       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      1.4769: real time      1.4872

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2018177E-02  (-0.2153529E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0316941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5592
  0.5592

  free energy =  -0.180555370581E+04  energy without entropy=  -0.180555370581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.2607: real time      1.2696
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6757: real time      1.6873

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5428523E-03  (-0.5483531E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0318133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  0.7530  0.7530

  free energy =  -0.180555424867E+04  energy without entropy=  -0.180555424867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0861
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2381: real time      0.2396
  RMM-DIIS:  cpu time      0.9416: real time      0.9512
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3337: real time      1.3458

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) :-0.2146725E-04  (-0.6090955E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0318133 magnetization 

  free energy =  -0.180555427013E+04  energy without entropy=  -0.180555427013E+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      0.6086: real time      0.6121
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1805.55427013 eV

  energy  without entropy=    -1805.55427013  energy(sigma->0) =    -1805.55427013
 
 d Force = 0.1251554E-01[-0.602E-01, 0.853E-01]  d Energy = 0.1280092E-01-0.285E-03
 d Force =-0.1007745E+01[-0.131E+01,-0.704E+00]  d Ewald  =-0.1007738E+01-0.716E-05


--------------------------------------------------------------------------------------------------------


    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     2.834688    1.274205
  FORCE total and by dimension   22.069871    2.566539
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.554270  see above
  kinetic energy EKIN   =        15.194977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.359293 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1878: real time      0.2351
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135961.69 KBytes
  max/ min on nodes  :       7035.38       4290.16

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      8.8154: real time      8.9319


--------------------------------------- Iteration    874(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7473: real time      2.7678
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8707: real time      2.8921

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2401967E-01  (-0.3262626E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0295907 magnetization 

  free energy =  -0.180557826833E+04  energy without entropy=  -0.180557826833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0318: real time      1.0392
    ORTHCH:  cpu time      0.0570: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4441: real time      1.4544

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.2132905E-02  (-0.2284398E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0294714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6147
  0.6147

  free energy =  -0.180558040124E+04  energy without entropy=  -0.180558040124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.2081: real time      1.2169
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6212: real time      1.6327

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.6080041E-03  (-0.6071133E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0294831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  0.7438  0.7438

  free energy =  -0.180558100924E+04  energy without entropy=  -0.180558100924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.8991: real time      0.9057
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2578: real time      1.2667

 eigenvalue-minimisations  :  1300
 total energy-change (2. order) :-0.2616400E-04  (-0.6163425E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0294831 magnetization 

  free energy =  -0.180558103541E+04  energy without entropy=  -0.180558103541E+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      0.6114: real time      0.6157
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1805.58103541 eV

  energy  without entropy=    -1805.58103541  energy(sigma->0) =    -1805.58103541
 
 d Force = 0.2644577E-01[-0.457E-01, 0.986E-01]  d Energy = 0.2676527E-01-0.320E-03
 d Force =-0.9848643E+00[-0.129E+01,-0.684E+00]  d Ewald  =-0.9848452E+00-0.192E-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     2.825449    1.276795
  FORCE total and by dimension   22.114735    2.538598
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.581035  see above
  kinetic energy EKIN   =        15.221568
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.359468 eV

  maximum distance moved by ions :      0.88E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1954: real time      0.2013
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135953.05 KBytes
  max/ min on nodes  :       7034.84       4290.81

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.5699: real time      8.6555


--------------------------------------- Iteration    875(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7996: real time      2.8201
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9245: real time      2.9460

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4020112E-01  (-0.4640880E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0269547 magnetization 

  free energy =  -0.180562121037E+04  energy without entropy=  -0.180562121037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0760: real time      1.0835
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4883: real time      1.4984

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2187971E-02  (-0.2286555E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0268624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6071
  0.6071

  free energy =  -0.180562339834E+04  energy without entropy=  -0.180562339834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.1859: real time      1.2032
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5981: real time      1.6179

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.5322069E-03  (-0.5293733E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0267796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750  0.6750

  free energy =  -0.180562393055E+04  energy without entropy=  -0.180562393055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8828: real time      0.8895
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2410: real time      1.2502

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.3634147E-04  (-0.6134420E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0267796 magnetization 

  free energy =  -0.180562396689E+04  energy without entropy=  -0.180562396689E+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      0.5870: real time      0.5915
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1805.62396689 eV

  energy  without entropy=    -1805.62396689  energy(sigma->0) =    -1805.62396689
 
 d Force = 0.4262959E-01[-0.290E-01, 0.114E+00]  d Energy = 0.4293148E-01-0.302E-03
 d Force =-0.9525732E+00[-0.125E+01,-0.654E+00]  d Ewald  =-0.9525377E+00-0.355E-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     2.806106    1.278508
  FORCE total and by dimension   22.144410    2.525904
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.623967  see above
  kinetic energy EKIN   =        15.264295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.359672 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1959: real time      0.2028
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135948.28 KBytes
  max/ min on nodes  :       7034.52       4291.19

    ORTHCH:  cpu time      0.2890: real time      0.2905
     LOOP+:  cpu time      8.6686: real time      8.7478


--------------------------------------- Iteration    876(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8468: real time      2.8672
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9712: real time      2.9925

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5843638E-01  (-0.2678381E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0235313 magnetization 

  free energy =  -0.180568236692E+04  energy without entropy=  -0.180568236692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.0176: real time      1.0256
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4414

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1748694E-02  (-0.1856039E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0238778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7349
  0.7349

  free energy =  -0.180568411562E+04  energy without entropy=  -0.180568411562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.2101: real time      1.2190
    ORTHCH:  cpu time      0.0587: real time      0.0593
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0631: real time      0.0635
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6371: real time      1.6501

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5039796E-03  (-0.4991872E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0241224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7033
  0.7033  0.7033

  free energy =  -0.180568461960E+04  energy without entropy=  -0.180568461960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0635
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2698: real time      0.2719
  RMM-DIIS:  cpu time      0.9528: real time      0.9596
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3608: real time      1.3707

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.3287751E-04  (-0.4842403E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0241224 magnetization 

  free energy =  -0.180568465247E+04  energy without entropy=  -0.180568465247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0609: real time      0.0613
    FORLOC:  cpu time      0.0438: real time      0.0439
    FORNL :  cpu time      0.6418: real time      0.6454
    FORCOR:  cpu time      0.1086: real time      0.1090
    FORHAR:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.68465247 eV

  energy  without entropy=    -1805.68465247  energy(sigma->0) =    -1805.68465247
 
 d Force = 0.6029606E-01[-0.112E-01, 0.132E+00]  d Energy = 0.6068559E-01-0.390E-03
 d Force =-0.9141975E+00[-0.121E+01,-0.617E+00]  d Ewald  =-0.9141393E+00-0.582E-04


--------------------------------------------------------------------------------------------------------


    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     2.779525    1.279125
  FORCE total and by dimension   22.155095    2.502567
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.684652  see above
  kinetic energy EKIN   =        15.324628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.360024 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2011: real time      0.2083
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135944.31 KBytes
  max/ min on nodes  :       7035.30       4289.06

    ORTHCH:  cpu time      0.2385: real time      0.2398
     LOOP+:  cpu time      8.8589: real time      8.9315


--------------------------------------- Iteration    877(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.9978: real time      3.0187
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1247: real time      3.1465

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7603553E-01  (-0.2990395E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0208954 magnetization 

  free energy =  -0.180576065512E+04  energy without entropy=  -0.180576065512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   2)  ---------------------------------------


    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      0.2331
  RMM-DIIS:  cpu time      1.0180: real time      1.0250
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4280: real time      1.4393

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2042131E-02  (-0.2152278E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0209282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7099
  0.7099

  free energy =  -0.180576269725E+04  energy without entropy=  -0.180576269725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.2099: real time      1.2199
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6195: real time      1.6320

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5579592E-03  (-0.5599070E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0209612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  0.6580  0.6580

  free energy =  -0.180576325521E+04  energy without entropy=  -0.180576325521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0649
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8671: real time      0.8736
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2290: real time      1.2427

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3385889E-04  (-0.5375650E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0209612 magnetization 

  free energy =  -0.180576328907E+04  energy without entropy=  -0.180576328907E+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      0.5873: real time      0.5906
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1805.76328907 eV

  energy  without entropy=    -1805.76328907  energy(sigma->0) =    -1805.76328907
 
 d Force = 0.7831352E-01[ 0.672E-02, 0.150E+00]  d Energy = 0.7863660E-01-0.323E-03
 d Force =-0.8735317E+00[-0.117E+01,-0.577E+00]  d Ewald  =-0.8734640E+00-0.677E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: 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     2.750741    1.278723
  FORCE total and by dimension   22.148136    2.467087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.763289  see above
  kinetic energy EKIN   =        15.402917
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.360372 eV

  maximum distance moved by ions :      0.90E-03

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1929: real time      0.2025
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135943.18 KBytes
  max/ min on nodes  :       7037.59       4289.91

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.7484: real time      8.8347


--------------------------------------- Iteration    878(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7985: real time      2.8252
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9213: real time      2.9489

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9373558E-01  (-0.3107806E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0173532 magnetization 

  free energy =  -0.180585699079E+04  energy without entropy=  -0.180585699079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0182: real time      1.0252
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4403

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1868955E-02  (-0.1930411E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0177714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6278
  0.6278

  free energy =  -0.180585885975E+04  energy without entropy=  -0.180585885975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.2546: real time      1.2636
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6673: real time      1.6791

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4863362E-03  (-0.4824716E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0180160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301  0.6301

  free energy =  -0.180585934608E+04  energy without entropy=  -0.180585934608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8885: real time      0.8953
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2464: real time      1.2554

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3663413E-04  (-0.4985104E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0180160 magnetization 

  free energy =  -0.180585938272E+04  energy without entropy=  -0.180585938272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0698: real time      0.0701
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5839: real time      0.5874
    FORCOR:  cpu time      0.0991: 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  =     -1805.85938272 eV

  energy  without entropy=    -1805.85938272  energy(sigma->0) =    -1805.85938272
 
 d Force = 0.9568346E-01[ 0.238E-01, 0.168E+00]  d Energy = 0.9609365E-01-0.410E-03
 d Force =-0.8344355E+00[-0.113E+01,-0.536E+00]  d Ewald  =-0.8343593E+00-0.762E-04


--------------------------------------------------------------------------------------------------------


    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     2.711051    1.276923
  FORCE total and by dimension   22.116962    2.420100
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.859383  see above
  kinetic energy EKIN   =        15.498506
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.360877 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1877: real time      0.2221
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135932.57 KBytes
  max/ min on nodes  :       7038.30       4291.23

    ORTHCH:  cpu time      0.2250: real time      0.2265
     LOOP+:  cpu time      8.6238: real time      8.7310


--------------------------------------- Iteration    879(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6966: real time      2.7169
       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      2.8198: real time      2.8410

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1093420E+00  (-0.2658437E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0143941 magnetization 

  free energy =  -0.180596868810E+04  energy without entropy=  -0.180596868810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2337: real time      0.2354
  RMM-DIIS:  cpu time      1.1342: real time      1.1420
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5465: real time      1.5571

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1815581E-02  (-0.1918953E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0145613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5625
  0.5625

  free energy =  -0.180597050368E+04  energy without entropy=  -0.180597050368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.2481: real time      1.2573
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6560: real time      1.6682

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4728659E-03  (-0.4778377E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0146189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532  0.6532

  free energy =  -0.180597097655E+04  energy without entropy=  -0.180597097655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      0.8726: real time      0.8794
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2283: real time      1.2376

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2036661E-04  (-0.5106670E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0146189 magnetization 

  free energy =  -0.180597099691E+04  energy without entropy=  -0.180597099691E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5850: real time      0.5884
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1805.97099691 eV

  energy  without entropy=    -1805.97099691  energy(sigma->0) =    -1805.97099691
 
 d Force = 0.1111950E+00[ 0.385E-01, 0.184E+00]  d Energy = 0.1116142E+00-0.419E-03
 d Force =-0.8006819E+00[-0.110E+01,-0.500E+00]  d Ewald  =-0.8006032E+00-0.787E-04


--------------------------------------------------------------------------------------------------------


    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     2.660685    1.273944
  FORCE total and by dimension   22.065354    2.361545
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.970997  see above
  kinetic energy EKIN   =        15.609545
  kin. lattice  EKIN_LAT=         0.000000  (temperature  403.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.361452 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1942: real time      0.2008
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135921.16 KBytes
  max/ min on nodes  :       7040.83       4291.27

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.5995: real time      8.6694


--------------------------------------- Iteration    880(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7807: real time      2.8004
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9029: real time      2.9235

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1217223E+00  (-0.2607867E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0098248 magnetization 

  free energy =  -0.180609269882E+04  energy without entropy=  -0.180609269882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0532: real time      1.0606
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4644: real time      1.4743

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1800087E-02  (-0.1907544E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0108034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5363
  0.5363

  free energy =  -0.180609449891E+04  energy without entropy=  -0.180609449891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2524: real time      1.2634
    ORTHCH:  cpu time      0.0623: real time      0.0667
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0682: real time      0.0685
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6852: real time      1.7029

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5133307E-03  (-0.5174353E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0113593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7155
  0.7155  0.7155

  free energy =  -0.180609501224E+04  energy without entropy=  -0.180609501224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0857
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2639: real time      0.2658
  RMM-DIIS:  cpu time      0.8818: real time      0.8884
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3000: real time      1.3093

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.2077441E-04  (-0.5222569E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0113593 magnetization 

  free energy =  -0.180609503301E+04  energy without entropy=  -0.180609503301E+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      0.5828: real time      0.5861
    FORCOR:  cpu time      0.1013: real time      0.1018
    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  =     -1806.09503301 eV

  energy  without entropy=    -1806.09503301  energy(sigma->0) =    -1806.09503301
 
 d Force = 0.1236456E+00[ 0.499E-01, 0.197E+00]  d Energy = 0.1240361E+00-0.390E-03
 d Force =-0.7754539E+00[-0.108E+01,-0.472E+00]  d Ewald  =-0.7753642E+00-0.897E-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     2.660724    1.269914
  FORCE total and by dimension   21.995558    2.290655
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.095033  see above
  kinetic energy EKIN   =        15.732982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  407.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.362051 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   397.456
 mean temperature <T/S>/<1/S>  :   397.456

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1992: real time      0.2121
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135916.30 KBytes
  max/ min on nodes  :       7040.47       4292.06

    ORTHCH:  cpu time      0.2255: real time      0.2269
     LOOP+:  cpu time      8.7037: real time      8.7848


--------------------------------------- Iteration    881(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0583
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7384: real time      2.7587
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8604: real time      2.8816

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1305443E+00  (-0.2934172E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0068608 magnetization 

  free energy =  -0.180622555652E+04  energy without entropy=  -0.180622555652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0129: real time      0.0130
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      1.0795: real time      1.0882
    ORTHCH:  cpu time      0.0605: real time      0.0609
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.0645: real time      0.0649
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5126: real time      1.5241

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1785144E-02  (-0.1933817E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0074435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.180622734166E+04  energy without entropy=  -0.180622734166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0641
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2638: real time      0.2657
  RMM-DIIS:  cpu time      1.3409: real time      1.3521
    ORTHCH:  cpu time      0.0591: real time      0.0595
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0589: real time      0.0593
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.8031: real time      1.8174

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4736284E-03  (-0.4751681E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0077685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  0.7351  0.7351

  free energy =  -0.180622781529E+04  energy without entropy=  -0.180622781529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.3098: real time      0.3124
  RMM-DIIS:  cpu time      0.9277: real time      0.9580
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3702: real time      1.4040

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.1663702E-04  (-0.5247258E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0077685 magnetization 

  free energy =  -0.180622783193E+04  energy without entropy=  -0.180622783193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0554
    FORLOC:  cpu time      0.0402: real time      0.0403
    FORNL :  cpu time      0.6104: real time      0.6138
    FORCOR:  cpu time      0.1037: real time      0.1041
    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  =     -1806.22783193 eV

  energy  without entropy=    -1806.22783193  energy(sigma->0) =    -1806.22783193
 
 d Force = 0.1324265E+00[ 0.577E-01, 0.207E+00]  d Energy = 0.1327989E+00-0.372E-03
 d Force =-0.7610242E+00[-0.107E+01,-0.453E+00]  d Ewald  =-0.7609338E+00-0.904E-04


--------------------------------------------------------------------------------------------------------


    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     2.632036    1.265301
  FORCE total and by dimension   21.915656    2.274765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.227832  see above
  kinetic energy EKIN   =        15.865168
  kin. lattice  EKIN_LAT=         0.000000  (temperature  410.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.362664 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1970: real time      0.2037
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135924.31 KBytes
  max/ min on nodes  :       7039.59       4294.54

    ORTHCH:  cpu time      0.2303: real time      0.2316
     LOOP+:  cpu time      8.9396: real time      9.0372


--------------------------------------- Iteration    882(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8835: real time      2.9038
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0069: real time      3.0282

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1350349E+00  (-0.2446830E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0031234 magnetization 

  free energy =  -0.180636285019E+04  energy without entropy=  -0.180636285019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0175: real time      1.0248
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4431

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1793697E-02  (-0.1891408E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0040544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.6237

  free energy =  -0.180636464389E+04  energy without entropy=  -0.180636464389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.2091: real time      1.2178
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6182: real time      1.6295

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5015533E-03  (-0.5051101E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0045436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6520
  0.6520  0.6520

  free energy =  -0.180636514544E+04  energy without entropy=  -0.180636514544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8877: real time      0.8939
    ORTHCH:  cpu time      0.0561: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2455: real time      1.2544

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2803302E-04  (-0.4931761E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0045436 magnetization 

  free energy =  -0.180636517347E+04  energy without entropy=  -0.180636517347E+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      0.5807: real time      0.5841
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0500: 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  =     -1806.36517347 eV

  energy  without entropy=    -1806.36517347  energy(sigma->0) =    -1806.36517347
 
 d Force = 0.1369630E+00[ 0.609E-01, 0.213E+00]  d Energy = 0.1373415E+00-0.379E-03
 d Force =-0.7585013E+00[-0.107E+01,-0.447E+00]  d Ewald  =-0.7584258E+00-0.755E-04


--------------------------------------------------------------------------------------------------------


    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     2.704830    1.260495
  FORCE total and by dimension   21.832406    2.391664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.365173  see above
  kinetic energy EKIN   =        16.001881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.363292 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1945: real time      0.2011
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135924.34 KBytes
  max/ min on nodes  :       7040.20       4296.17

    ORTHCH:  cpu time      0.2255: real time      0.2269
     LOOP+:  cpu time      8.6474: real time      8.7160


--------------------------------------- Iteration    883(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7910: real time      2.8120
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0492: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9122: real time      2.9341

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1348214E+00  (-0.3300485E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0002817 magnetization 

  free energy =  -0.180649996684E+04  energy without entropy=  -0.180649996684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2321
  RMM-DIIS:  cpu time      1.1402: real time      1.1500
    ORTHCH:  cpu time      0.0622: real time      0.0629
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0626: real time      0.0631
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5682: real time      1.5828

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1916139E-02  (-0.2058516E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0006876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7489
  0.7489

  free energy =  -0.180650188298E+04  energy without entropy=  -0.180650188298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0636
    SETDIJ:  cpu time      0.0135: real time      0.0138
    EDDIAG:  cpu time      0.2695: real time      0.2717
  RMM-DIIS:  cpu time      1.3809: real time      1.3939
    ORTHCH:  cpu time      0.0628: real time      0.0632
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0640: real time      0.0645
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8559: real time      1.8728

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5096176E-03  (-0.5020720E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0009368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7005
  0.7005  0.7005

  free energy =  -0.180650239260E+04  energy without entropy=  -0.180650239260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0653
    SETDIJ:  cpu time      0.0139: real time      0.0139
    EDDIAG:  cpu time      0.2696: real time      0.2716
  RMM-DIIS:  cpu time      0.9559: real time      0.9632
    ORTHCH:  cpu time      0.0608: real time      0.0612
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3652: real time      1.3756

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3254852E-04  (-0.5345539E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0009368 magnetization 

  free energy =  -0.180650242515E+04  energy without entropy=  -0.180650242515E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0600: real time      0.0604
    FORLOC:  cpu time      0.0441: real time      0.0442
    FORNL :  cpu time      0.6491: real time      0.6532
    FORCOR:  cpu time      0.1082: real time      0.1086
    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  =     -1806.50242515 eV

  energy  without entropy=    -1806.50242515  energy(sigma->0) =    -1806.50242515
 
 d Force = 0.1369209E+00[ 0.596E-01, 0.214E+00]  d Energy = 0.1372517E+00-0.331E-03
 d Force =-0.7674521E+00[-0.108E+01,-0.451E+00]  d Ewald  =-0.7673822E+00-0.699E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0796: 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     2.819649    1.256057
  FORCE total and by dimension   21.755537    2.498814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.502425  see above
  kinetic energy EKIN   =        16.138569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.363856 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1941: real time      0.2471
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135925.41 KBytes
  max/ min on nodes  :       7040.37       4296.50

    ORTHCH:  cpu time      0.2456: real time      0.2471
     LOOP+:  cpu time      9.1682: real time      9.2968


--------------------------------------- Iteration    884(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0930
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time      4.4022: real time      4.4340
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0639: real time      0.0643
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      4.5736: real time      4.6066

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1303676E+00  (-0.2998631E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9960317 magnetization 

  free energy =  -0.180663276016E+04  energy without entropy=  -0.180663276016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0691
    SETDIJ:  cpu time      0.0142: real time      0.0143
    EDDIAG:  cpu time      0.2706: real time      0.2733
  RMM-DIIS:  cpu time      1.1360: real time      1.1442
    ORTHCH:  cpu time      0.0614: real time      0.0618
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0602: real time      0.0606
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6088: real time      1.6253

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2096017E-02  (-0.2190394E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9972234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6635
  0.6635

  free energy =  -0.180663485618E+04  energy without entropy=  -0.180663485618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2591: real time      0.2609
  RMM-DIIS:  cpu time      1.2725: real time      1.2818
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7223: real time      1.7347

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5772357E-03  (-0.5746005E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9978761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6010
  0.6010  0.6010

  free energy =  -0.180663543342E+04  energy without entropy=  -0.180663543342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2421: real time      0.2437
  RMM-DIIS:  cpu time      0.8963: real time      0.9030
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2708: real time      1.2800

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.4177421E-04  (-0.5633340E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9978761 magnetization 

  free energy =  -0.180663547519E+04  energy without entropy=  -0.180663547519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0533: real time      0.0536
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6214: real time      0.6255
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1806.63547519 eV

  energy  without entropy=    -1806.63547519  energy(sigma->0) =    -1806.63547519
 
 d Force = 0.1326111E+00[ 0.541E-01, 0.211E+00]  d Energy = 0.1330500E+00-0.439E-03
 d Force =-0.7860548E+00[-0.111E+01,-0.466E+00]  d Ewald  =-0.7859998E+00-0.550E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.934393    1.252424
  FORCE total and by dimension   21.692619    2.599449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.635475  see above
  kinetic energy EKIN   =        16.270988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.364487 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1884: real time      0.2169
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135925.06 KBytes
  max/ min on nodes  :       7041.12       4295.54

    ORTHCH:  cpu time      0.2262: real time      0.2276
     LOOP+:  cpu time     10.5618: real time     10.6899


--------------------------------------- Iteration    885(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7694: real time      2.7890
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8943: real time      2.9149

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1224714E+00  (-0.4103832E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9937498 magnetization 

  free energy =  -0.180675790482E+04  energy without entropy=  -0.180675790482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2789: real time      0.2806
  RMM-DIIS:  cpu time      1.0296: real time      1.0371
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4904: real time      1.5006

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2169867E-02  (-0.2270513E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9942345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5941
  0.5941

  free energy =  -0.180676007468E+04  energy without entropy=  -0.180676007468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2330
  RMM-DIIS:  cpu time      1.2079: real time      1.2169
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6319

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5488710E-03  (-0.5446472E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9945084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.6454  0.6454

  free energy =  -0.180676062355E+04  energy without entropy=  -0.180676062355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      0.8670: real time      0.8733
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2279: real time      1.2366

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.3357448E-04  (-0.5798711E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -31.9945084 magnetization 

  free energy =  -0.180676065713E+04  energy without entropy=  -0.180676065713E+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      0.5867: real time      0.5900
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1806.76065713 eV

  energy  without entropy=    -1806.76065713  energy(sigma->0) =    -1806.76065713
 
 d Force = 0.1247941E+00[ 0.455E-01, 0.204E+00]  d Energy = 0.1251819E+00-0.388E-03
 d Force =-0.8110617E+00[-0.113E+01,-0.488E+00]  d Ewald  =-0.8110281E+00-0.336E-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     3.042289    1.249906
  FORCE total and by dimension   21.649012    2.686650
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.760657  see above
  kinetic energy EKIN   =        16.395645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.365012 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2260: real time      0.2333
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135928.60 KBytes
  max/ min on nodes  :       7044.04       4295.59

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.6143: real time      8.6832


--------------------------------------- Iteration    886(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7711: real time      2.7909
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8948: real time      2.9154

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1119719E+00  (-0.3892693E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9895261 magnetization 

  free energy =  -0.180687259550E+04  energy without entropy=  -0.180687259550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0235: real time      1.0309
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4489

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2277121E-02  (-0.2410969E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9909457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5785
  0.5785

  free energy =  -0.180687487262E+04  energy without entropy=  -0.180687487262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.2067: real time      1.2161
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6190: real time      1.6311

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.6264144E-03  (-0.6252705E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9917177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7237
  0.7237  0.7237

  free energy =  -0.180687549903E+04  energy without entropy=  -0.180687549903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   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      0.2311
  RMM-DIIS:  cpu time      0.8944: real time      0.9011
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2535: real time      1.2625

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.3047949E-04  (-0.6344770E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9917177 magnetization 

  free energy =  -0.180687552951E+04  energy without entropy=  -0.180687552951E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.5843: real time      0.5879
    FORCOR:  cpu time      0.1026: real time      0.1030
    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  =     -1806.87552951 eV

  energy  without entropy=    -1806.87552951  energy(sigma->0) =    -1806.87552951
 
 d Force = 0.1144768E+00[ 0.346E-01, 0.194E+00]  d Energy = 0.1148724E+00-0.396E-03
 d Force =-0.8383096E+00[-0.116E+01,-0.513E+00]  d Ewald  =-0.8382974E+00-0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: 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     3.138066    1.248630
  FORCE total and by dimension   21.626904    2.760643
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.875530  see above
  kinetic energy EKIN   =        16.510052
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.365477 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2194: real time      0.2467
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135936.38 KBytes
  max/ min on nodes  :       7045.77       4295.05

    ORTHCH:  cpu time      0.2248: real time      0.2265
     LOOP+:  cpu time      8.5795: real time      8.6744


--------------------------------------- Iteration    887(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8791: real time      2.9007
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0045: real time      3.0270

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1001884E+00  (-0.4427618E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9878672 magnetization 

  free energy =  -0.180697568741E+04  energy without entropy=  -0.180697568741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0849: real time      0.0855
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0216: real time      1.0292
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.4589: real time      1.4692

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2476958E-02  (-0.2615199E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9885073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5709
  0.5709

  free energy =  -0.180697816437E+04  energy without entropy=  -0.180697816437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0116
    EDDIAG:  cpu time      0.2310: real time      0.2477
  RMM-DIIS:  cpu time      1.2001: real time      1.2093
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6129: real time      1.6401

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.6793681E-03  (-0.6756158E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9888586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  0.7368  0.7368

  free energy =  -0.180697884373E+04  energy without entropy=  -0.180697884373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.9789: real time      0.9869
    ORTHCH:  cpu time      0.0630: real time      0.0634
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3441: real time      1.3546

 eigenvalue-minimisations  :  1335
 total energy-change (2. order) :-0.3501803E-04  (-0.7193572E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -31.9888586 magnetization 

  free energy =  -0.180697887875E+04  energy without entropy=  -0.180697887875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0626: real time      0.0630
    FORLOC:  cpu time      0.0458: real time      0.0460
    FORNL :  cpu time      0.6804: real time      0.6845
    FORCOR:  cpu time      0.1112: real time      0.1117
    FORHAR:  cpu time      0.0575: real time      0.0577
    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  =     -1806.97887875 eV

  energy  without entropy=    -1806.97887875  energy(sigma->0) =    -1806.97887875
 
 d Force = 0.1030066E+00[ 0.232E-01, 0.183E+00]  d Energy = 0.1033492E+00-0.343E-03
 d Force =-0.8628736E+00[-0.119E+01,-0.537E+00]  d Ewald  =-0.8628715E+00-0.208E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0815: 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     3.209567    1.248870
  FORCE total and by dimension   21.631060    2.814775
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.978879  see above
  kinetic energy EKIN   =        16.613067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.365812 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.2099: real time      0.2168
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135937.68 KBytes
  max/ min on nodes  :       7043.16       4295.90

    ORTHCH:  cpu time      0.2479: real time      0.2494
     LOOP+:  cpu time      8.9497: real time      9.0396


--------------------------------------- Iteration    888(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.8548: real time      2.8771
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0545: real time      0.0548
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9861: real time      3.0094

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.8878747E-01  (-0.4761247E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9851302 magnetization 

  free energy =  -0.180706763121E+04  energy without entropy=  -0.180706763121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2359: real time      0.2374
  RMM-DIIS:  cpu time      1.0438: real time      1.0511
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4637: real time      1.4738

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2495418E-02  (-0.2600587E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9859285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5896
  0.5896

  free energy =  -0.180707012662E+04  energy without entropy=  -0.180707012662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.2631: real time      1.2735
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6797: real time      1.6928

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.6695365E-03  (-0.6593661E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9863809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  0.6980  0.6980

  free energy =  -0.180707079616E+04  energy without entropy=  -0.180707079616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.9303: real time      0.9369
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2875: real time      1.2964

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) :-0.4529599E-04  (-0.6841897E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9863809 magnetization 

  free energy =  -0.180707084146E+04  energy without entropy=  -0.180707084146E+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      0.5873: real time      0.5907
    FORCOR:  cpu time      0.1007: real time      0.1012
    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  =     -1807.07084146 eV

  energy  without entropy=    -1807.07084146  energy(sigma->0) =    -1807.07084146
 
 d Force = 0.9158733E-01[ 0.117E-01, 0.171E+00]  d Energy = 0.9196271E-01-0.375E-03
 d Force =-0.8796360E+00[-0.121E+01,-0.554E+00]  d Ewald  =-0.8796472E+00 0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: 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     3.258575    1.250263
  FORCE total and by dimension   21.655186    2.847160
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.070841  see above
  kinetic energy EKIN   =        16.704729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  432.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.366113 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1894: real time      0.2105
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135947.30 KBytes
  max/ min on nodes  :       7043.97       4298.57

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.7619: real time      8.8786


--------------------------------------- Iteration    889(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7099: real time      2.7301
       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      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8344: real time      2.8554

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7863802E-01  (-0.4105135E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9834814 magnetization 

  free energy =  -0.180714943419E+04  energy without entropy=  -0.180714943419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.3008: real time      0.3025
  RMM-DIIS:  cpu time      1.0725: real time      1.0799
    ORTHCH:  cpu time      0.0567: real time      0.0571
       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      1.5530: real time      1.5635

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2336755E-02  (-0.2435424E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9837854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369

  free energy =  -0.180715177094E+04  energy without entropy=  -0.180715177094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2308: real time      0.2346
  RMM-DIIS:  cpu time      1.2614: real time      1.2715
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6715: real time      1.6865

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.6271152E-03  (-0.6169661E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9839743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6522
  0.6522  0.6522

  free energy =  -0.180715239806E+04  energy without entropy=  -0.180715239806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2327: real time      0.2347
  RMM-DIIS:  cpu time      0.9055: real time      0.9121
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2650: real time      1.2744

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.4557342E-04  (-0.6350715E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9839743 magnetization 

  free energy =  -0.180715244363E+04  energy without entropy=  -0.180715244363E+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      0.5847: real time      0.5881
    FORCOR:  cpu time      0.1015: 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  =     -1807.15244363 eV

  energy  without entropy=    -1807.15244363  energy(sigma->0) =    -1807.15244363
 
 d Force = 0.8121322E-01[ 0.181E-02, 0.161E+00]  d Energy = 0.8160217E-01-0.389E-03
 d Force =-0.8839519E+00[-0.121E+01,-0.559E+00]  d Ewald  =-0.8839759E+00 0.240E-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     3.272613    1.252422
  FORCE total and by dimension   21.692577    2.857776
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.152444  see above
  kinetic energy EKIN   =        16.786071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  434.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.366373 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1939: real time      0.2017
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135945.90 KBytes
  max/ min on nodes  :       7044.77       4298.82

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.6720: real time      8.7462


--------------------------------------- Iteration    890(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7279: real time      2.7480
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8530: real time      2.8740

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7027443E-01  (-0.3605843E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9811851 magnetization 

  free energy =  -0.180722267248E+04  energy without entropy=  -0.180722267248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.0311: real time      1.0388
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4456: real time      1.4561

 eigenvalue-minimisations  :  1530
 total energy-change (2. order) :-0.2466461E-02  (-0.2553042E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9815365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6780
  0.6780

  free energy =  -0.180722513894E+04  energy without entropy=  -0.180722513894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.2642: real time      1.2760
    ORTHCH:  cpu time      0.0719: real time      0.0723
       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      1.6917: real time      1.7062

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.6749791E-03  (-0.6665575E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9817617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597  0.6597

  free energy =  -0.180722581392E+04  energy without entropy=  -0.180722581392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2334
  RMM-DIIS:  cpu time      0.8864: real time      0.9065
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2470: real time      1.2697

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.5178132E-04  (-0.6324086E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -31.9817617 magnetization 

  free energy =  -0.180722586570E+04  energy without entropy=  -0.180722586570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5826: real time      0.5860
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1807.22586570 eV

  energy  without entropy=    -1807.22586570  energy(sigma->0) =    -1807.22586570
 
 d Force = 0.7305022E-01[-0.564E-02, 0.152E+00]  d Energy = 0.7342207E-01-0.372E-03
 d Force =-0.8720146E+00[-0.120E+01,-0.548E+00]  d Ewald  =-0.8720357E+00 0.211E-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     3.249603    1.254923
  FORCE total and by dimension   21.735898    2.841718
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.225866  see above
  kinetic energy EKIN   =        16.859284
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.366582 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   424.708
 mean temperature <T/S>/<1/S>  :   424.708

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1982: real time      0.2105
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135950.10 KBytes
  max/ min on nodes  :       7045.22       4299.43

    ORTHCH:  cpu time      0.2261: real time      0.2275
     LOOP+:  cpu time      8.5891: real time      8.6799


--------------------------------------- Iteration    891(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.7376: real time      2.7570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8611: real time      2.8814

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6490825E-01  (-0.4394377E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9792225 magnetization 

  free energy =  -0.180729072217E+04  energy without entropy=  -0.180729072217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0641
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0211: real time      1.0290
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4343: real time      1.4483

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2427064E-02  (-0.2524227E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9795863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6810
  0.6810

  free energy =  -0.180729314924E+04  energy without entropy=  -0.180729314924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      1.2066: real time      1.2155
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6152: real time      1.6270

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.6751274E-03  (-0.6664995E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9797922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657  0.6657

  free energy =  -0.180729382436E+04  energy without entropy=  -0.180729382436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0241: real time      0.0246
    EDDIAG:  cpu time      0.2766: real time      0.2782
  RMM-DIIS:  cpu time      0.9260: real time      0.9335
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3426: real time      1.3529

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.4993240E-04  (-0.6604535E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9797922 magnetization 

  free energy =  -0.180729387430E+04  energy without entropy=  -0.180729387430E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5856: real time      0.5890
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0493: 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  =     -1807.29387430 eV

  energy  without entropy=    -1807.29387430  energy(sigma->0) =    -1807.29387430
 
 d Force = 0.6765145E-01[-0.103E-01, 0.146E+00]  d Energy = 0.6800859E-01-0.357E-03
 d Force =-0.8415795E+00[-0.116E+01,-0.520E+00]  d Ewald  =-0.8415981E+00 0.186E-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     3.188836    1.257191
  FORCE total and by dimension   21.775192    2.795849
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.293874  see above
  kinetic energy EKIN   =        16.927106
  kin. lattice  EKIN_LAT=         0.000000  (temperature  437.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.366768 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1939: real time      0.2010
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135953.88 KBytes
  max/ min on nodes  :       7047.66       4300.52

    ORTHCH:  cpu time      0.2691: real time      0.2708
     LOOP+:  cpu time      8.6451: real time      8.7190


--------------------------------------- Iteration    892(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      3.0454: real time      3.0684
       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      3.1777: real time      3.2016

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6253757E-01  (-0.5361192E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9776019 magnetization 

  free energy =  -0.180735636193E+04  energy without entropy=  -0.180735636193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2456: real time      0.2474
  RMM-DIIS:  cpu time      1.0640: real time      1.0725
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4971: real time      1.5086

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2422447E-02  (-0.2501452E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9777861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6206
  0.6206

  free energy =  -0.180735878438E+04  energy without entropy=  -0.180735878438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2380: real time      0.2396
  RMM-DIIS:  cpu time      1.2085: real time      1.2310
    ORTHCH:  cpu time      0.0572: real time      0.0576
       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      1.6295: real time      1.6546

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.6102788E-03  (-0.5972660E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9778382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606  0.6606

  free energy =  -0.180735939466E+04  energy without entropy=  -0.180735939466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      0.9212: real time      0.9277
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2824: real time      1.2913

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.5062531E-04  (-0.6530945E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9778382 magnetization 

  free energy =  -0.180735944528E+04  energy without entropy=  -0.180735944528E+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      0.5841: real time      0.5875
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1807.35944528 eV

  energy  without entropy=    -1807.35944528  energy(sigma->0) =    -1807.35944528
 
 d Force = 0.6525122E-01[-0.118E-01, 0.142E+00]  d Energy = 0.6557098E-01-0.320E-03
 d Force =-0.7917767E+00[-0.111E+01,-0.472E+00]  d Ewald  =-0.7917907E+00 0.140E-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     3.083122    1.258633
  FORCE total and by dimension   21.800156    2.723552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.359445  see above
  kinetic energy EKIN   =        16.992510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.366935 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1961: real time      0.2034
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135963.60 KBytes
  max/ min on nodes  :       7046.81       4300.41

    ORTHCH:  cpu time      0.2264: real time      0.2277
     LOOP+:  cpu time      8.9381: real time      9.0252


--------------------------------------- Iteration    893(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7950: real time      2.8157
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9175: real time      2.9390

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.6312249E-01  (-0.3150963E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9755272 magnetization 

  free energy =  -0.180742251715E+04  energy without entropy=  -0.180742251715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0298: real time      1.0372
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4426: real time      1.4525

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.2202130E-02  (-0.2284368E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9759420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5136
  0.5136

  free energy =  -0.180742471928E+04  energy without entropy=  -0.180742471928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.2165: real time      1.2253
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6270: real time      1.6385

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.6217426E-03  (-0.6182045E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9762439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6119
  0.6119  0.6119

  free energy =  -0.180742534102E+04  energy without entropy=  -0.180742534102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.9275: real time      0.9340
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2890: real time      1.2979

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.3843843E-04  (-0.5846276E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9762439 magnetization 

  free energy =  -0.180742537946E+04  energy without entropy=  -0.180742537946E+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      0.5861: real time      0.5895
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1807.42537946 eV

  energy  without entropy=    -1807.42537946  energy(sigma->0) =    -1807.42537946
 
 d Force = 0.6561860E-01[-0.108E-01, 0.142E+00]  d Energy = 0.6593418E-01-0.316E-03
 d Force =-0.7235771E+00[-0.104E+01,-0.405E+00]  d Ewald  =-0.7235889E+00 0.118E-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     3.073848    1.258718
  FORCE total and by dimension   21.801636    2.622814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.425379  see above
  kinetic energy EKIN   =        17.058241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.367138 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1876: real time      0.2260
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135958.24 KBytes
  max/ min on nodes  :       7043.73       4299.08

    ORTHCH:  cpu time      0.2241: real time      0.2257
     LOOP+:  cpu time      8.6174: real time      8.7185


--------------------------------------- Iteration    894(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7894: real time      2.8088
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9136: real time      2.9339

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.6560251E-01  (-0.3919039E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9747101 magnetization 

  free energy =  -0.180749094353E+04  energy without entropy=  -0.180749094353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0856
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0168: real time      1.0249
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4540: real time      1.4647

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2143429E-02  (-0.2238942E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9745288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5051
  0.5051

  free energy =  -0.180749308696E+04  energy without entropy=  -0.180749308696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2279: real time      0.2316
  RMM-DIIS:  cpu time      1.2006: real time      1.2127
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6090: real time      1.6261

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5500090E-03  (-0.5455619E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9743500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  0.7070  0.7070

  free energy =  -0.180749363697E+04  energy without entropy=  -0.180749363697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.8791: real time      0.8855
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2376: real time      1.2464

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.3514233E-04  (-0.6181473E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9743500 magnetization 

  free energy =  -0.180749367211E+04  energy without entropy=  -0.180749367211E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5823: real time      0.5856
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1807.49367211 eV

  energy  without entropy=    -1807.49367211  energy(sigma->0) =    -1807.49367211
 
 d Force = 0.6791566E-01[-0.812E-02, 0.144E+00]  d Energy = 0.6829265E-01-0.377E-03
 d Force =-0.6393094E+00[-0.957E+00,-0.321E+00]  d Ewald  =-0.6393081E+00-0.127E-05


--------------------------------------------------------------------------------------------------------


    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     3.170030    1.257172
  FORCE total and by dimension   21.774851    2.590695
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.493672  see above
  kinetic energy EKIN   =        17.126213
  kin. lattice  EKIN_LAT=         0.000000  (temperature  443.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.367459 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1955: real time      0.2019
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135956.90 KBytes
  max/ min on nodes  :       7043.63       4299.94

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.5615: real time      8.6535


--------------------------------------- Iteration    895(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7560: real time      2.7791
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8798: real time      2.9038

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6889140E-01  (-0.2554364E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9721183 magnetization 

  free energy =  -0.180756252836E+04  energy without entropy=  -0.180756252836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.0277: real time      1.0348
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4395: real time      1.4493

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.2080118E-02  (-0.2182362E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9726481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5409
  0.5409

  free energy =  -0.180756460848E+04  energy without entropy=  -0.180756460848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2944: real time      0.2963
  RMM-DIIS:  cpu time      1.2740: real time      1.2833
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0551: real time      0.0555
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7542: real time      1.7667

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.6113408E-03  (-0.6135752E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9730363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7074
  0.7074  0.7074

  free energy =  -0.180756521982E+04  energy without entropy=  -0.180756521982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2576: real time      0.2597
  RMM-DIIS:  cpu time      0.9737: real time      0.9827
    ORTHCH:  cpu time      0.0626: real time      0.0630
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3665: real time      1.3786

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.3298732E-04  (-0.5810955E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -31.9730363 magnetization 

  free energy =  -0.180756525281E+04  energy without entropy=  -0.180756525281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0619: real time      0.0623
    FORLOC:  cpu time      0.0449: real time      0.0453
    FORNL :  cpu time      0.6790: real time      0.6840
    FORCOR:  cpu time      0.1121: real time      0.1183
    FORHAR:  cpu time      0.0581: real time      0.0584
    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  =     -1807.56525281 eV

  energy  without entropy=    -1807.56525281  energy(sigma->0) =    -1807.56525281
 
 d Force = 0.7123115E-01[-0.459E-02, 0.147E+00]  d Energy = 0.7158070E-01-0.350E-03
 d Force =-0.5423705E+00[-0.861E+00,-0.224E+00]  d Ewald  =-0.5423571E+00-0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0833: 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     3.206794    1.253707
  FORCE total and by dimension   21.714843    2.662685
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.565253  see above
  kinetic energy EKIN   =        17.197431
  kin. lattice  EKIN_LAT=         0.000000  (temperature  444.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.367822 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2050: real time      0.2347
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135947.21 KBytes
  max/ min on nodes  :       7045.84       4300.12

    ORTHCH:  cpu time      0.2580: real time      0.2599
     LOOP+:  cpu time      8.9757: real time      9.0905


--------------------------------------- Iteration    896(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0137: real time      0.0138
     EDDAV:  cpu time      3.0619: real time      3.0910
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.2016: real time      3.2318

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7230867E-01  (-0.3758870E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9714611 magnetization 

  free energy =  -0.180763752849E+04  energy without entropy=  -0.180763752849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0130: real time      0.0133
    EDDIAG:  cpu time      0.2613: real time      0.2634
  RMM-DIIS:  cpu time      1.1291: real time      1.1395
    ORTHCH:  cpu time      0.0619: real time      0.0628
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0606: real time      0.0609
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5902: real time      1.6049

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2088195E-02  (-0.2180735E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9714370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6683
  0.6683

  free energy =  -0.180763961669E+04  energy without entropy=  -0.180763961669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0630
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2694: real time      0.2712
  RMM-DIIS:  cpu time      1.2818: real time      1.2914
    ORTHCH:  cpu time      0.0591: real time      0.0597
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0555: real time      0.0558
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7429: real time      1.7561

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5495331E-03  (-0.5424164E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9713624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015  0.7015

  free energy =  -0.180764016622E+04  energy without entropy=  -0.180764016622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2421: real time      0.2445
  RMM-DIIS:  cpu time      0.9377: real time      0.9458
    ORTHCH:  cpu time      0.0612: real time      0.0619
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3146: real time      1.3263

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.3967852E-04  (-0.5755067E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9713624 magnetization 

  free energy =  -0.180764020590E+04  energy without entropy=  -0.180764020590E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0603: real time      0.0606
    FORLOC:  cpu time      0.0441: real time      0.0443
    FORNL :  cpu time      0.6665: real time      0.6713
    FORCOR:  cpu time      0.1124: real time      0.1132
    FORHAR:  cpu time      0.0584: real time      0.0586
    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  =     -1807.64020590 eV

  energy  without entropy=    -1807.64020590  energy(sigma->0) =    -1807.64020590
 
 d Force = 0.7456364E-01[-0.135E-02, 0.150E+00]  d Energy = 0.7495309E-01-0.389E-03
 d Force =-0.4370601E+00[-0.756E+00,-0.118E+00]  d Ewald  =-0.4370416E+00-0.185E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0831: 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     3.182452    1.248493
  FORCE total and by dimension   21.624532    2.707155
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.640206  see above
  kinetic energy EKIN   =        17.271916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  446.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.368290 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2126: real time      0.2203
    FEWALD:  cpu time      0.0082: real time      0.0083

 real space projection operators:
  total allocation   :     135939.89 KBytes
  max/ min on nodes  :       7046.03       4299.77

    ORTHCH:  cpu time      0.2530: real time      0.2550
     LOOP+:  cpu time      9.3742: real time      9.4663


--------------------------------------- Iteration    897(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0635
    SETDIJ:  cpu time      0.0134: real time      0.0134
     EDDAV:  cpu time      3.0171: real time      3.0468
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.1582: real time      3.1892

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.7456525E-01  (-0.3091144E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9695599 magnetization 

  free energy =  -0.180771473147E+04  energy without entropy=  -0.180771473147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0830
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.2650: real time      0.2671
  RMM-DIIS:  cpu time      1.1361: real time      1.1451
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0582: real time      0.0585
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6300

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1984998E-02  (-0.2070596E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9700978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  0.7635

  free energy =  -0.180771671646E+04  energy without entropy=  -0.180771671646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0135: real time      0.0135
    EDDIAG:  cpu time      0.2481: real time      0.2497
  RMM-DIIS:  cpu time      1.2665: real time      1.2788
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0528: real time      0.0530
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7028: real time      1.7178

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5313778E-03  (-0.5237007E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9703742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6896
  0.6896  0.6896

  free energy =  -0.180771724784E+04  energy without entropy=  -0.180771724784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2387: real time      0.2402
  RMM-DIIS:  cpu time      0.8838: real time      0.8903
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2504: real time      1.2593

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.4351904E-04  (-0.5349487E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -31.9703742 magnetization 

  free energy =  -0.180771729136E+04  energy without entropy=  -0.180771729136E+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      0.5891: real time      0.5924
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1807.71729136 eV

  energy  without entropy=    -1807.71729136  energy(sigma->0) =    -1807.71729136
 
 d Force = 0.7676643E-01[ 0.441E-03, 0.153E+00]  d Energy = 0.7708546E-01-0.319E-03
 d Force =-0.3276542E+00[-0.649E+00,-0.651E-02]  d Ewald  =-0.3276358E+00-0.185E-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     3.145349    1.241787
  FORCE total and by dimension   21.508382    2.722317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.717291  see above
  kinetic energy EKIN   =        17.348549
  kin. lattice  EKIN_LAT=         0.000000  (temperature  448.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.368742 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1977: real time      0.2044
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135934.40 KBytes
  max/ min on nodes  :       7045.85       4300.85

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      9.0850: real time      9.1708


--------------------------------------- Iteration    898(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7275: real time      2.7475
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8521: real time      2.8730

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7398503E-01  (-0.2948072E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9689330 magnetization 

  free energy =  -0.180779123287E+04  energy without entropy=  -0.180779123287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0630
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0626: real time      1.0701
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4735: real time      1.4875

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2451761E-02  (-0.2537490E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9690420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809

  free energy =  -0.180779368463E+04  energy without entropy=  -0.180779368463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.2747: real time      1.2840
    ORTHCH:  cpu time      0.0566: real time      0.0570
       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      1.6874: real time      1.6992

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.7086941E-03  (-0.7059854E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9689316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6009
  0.6009  0.6009

  free energy =  -0.180779439332E+04  energy without entropy=  -0.180779439332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8920: real time      0.8984
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2509: real time      1.2597

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.5248896E-04  (-0.6337063E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -31.9689316 magnetization 

  free energy =  -0.180779444581E+04  energy without entropy=  -0.180779444581E+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      0.6434: real time      0.6469
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1807.79444581 eV

  energy  without entropy=    -1807.79444581  energy(sigma->0) =    -1807.79444581
 
 d Force = 0.7682422E-01[-0.167E-03, 0.154E+00]  d Energy = 0.7715445E-01-0.330E-03
 d Force =-0.2179358E+00[-0.541E+00, 0.106E+00]  d Ewald  =-0.2179206E+00-0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: 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     3.119943    1.234144
  FORCE total and by dimension   21.376008    2.706307
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.794446  see above
  kinetic energy EKIN   =        17.425208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  450.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.369238 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1879: real time      0.2205
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135939.23 KBytes
  max/ min on nodes  :       7048.69       4303.05

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.6668: real time      8.7721


--------------------------------------- Iteration    899(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8372: real time      2.8575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9608: real time      2.9818

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7163437E-01  (-0.4643337E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9674647 magnetization 

  free energy =  -0.180786602770E+04  energy without entropy=  -0.180786602770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0856: real time      1.0931
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0120: real time      0.0120
    CHARGE:  cpu time      0.0574: real time      0.0576
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5163: real time      1.5266

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2381469E-02  (-0.2450111E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9680274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5511
  0.5511

  free energy =  -0.180786840917E+04  energy without entropy=  -0.180786840917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2326: real time      0.2342
  RMM-DIIS:  cpu time      1.2117: real time      1.2219
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6260: real time      1.6390

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6452497E-03  (-0.6392945E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9682993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5976
  0.5976  0.5976

  free energy =  -0.180786905442E+04  energy without entropy=  -0.180786905442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2929: real time      0.2946
  RMM-DIIS:  cpu time      0.9006: real time      0.9075
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3218: real time      1.3312

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.4620500E-04  (-0.6304186E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9682993 magnetization 

  free energy =  -0.180786910062E+04  energy without entropy=  -0.180786910062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5887: real time      0.5922
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1807.86910062 eV

  energy  without entropy=    -1807.86910062  energy(sigma->0) =    -1807.86910062
 
 d Force = 0.7429523E-01[-0.329E-02, 0.152E+00]  d Energy = 0.7465481E-01-0.360E-03
 d Force =-0.1107602E+00[-0.437E+00, 0.215E+00]  d Ewald  =-0.1107631E+00 0.286E-05


--------------------------------------------------------------------------------------------------------


    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     3.064009    1.226021
  FORCE total and by dimension   21.235310    2.658875
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.869101  see above
  kinetic energy EKIN   =        17.499319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  452.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.369782 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1865: real time      0.2265
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135946.14 KBytes
  max/ min on nodes  :       7049.77       4302.43

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.7705: real time      8.8747


--------------------------------------- Iteration    900(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7613: real time      2.7810
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8843: real time      2.9049

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6678012E-01  (-0.3792223E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9674554 magnetization 

  free energy =  -0.180793583453E+04  energy without entropy=  -0.180793583453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2333: real time      0.2349
  RMM-DIIS:  cpu time      1.0588: real time      1.0663
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4730: real time      1.4831

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2058646E-02  (-0.2155045E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9673681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5046
  0.5046

  free energy =  -0.180793789318E+04  energy without entropy=  -0.180793789318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2349: real time      0.2364
  RMM-DIIS:  cpu time      1.2103: real time      1.2190
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0522: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6267: real time      1.6381

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5357976E-03  (-0.5345177E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9671728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7120
  0.7120  0.7120

  free energy =  -0.180793842898E+04  energy without entropy=  -0.180793842898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0691: real time      0.0702
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2662: real time      0.2734
  RMM-DIIS:  cpu time      0.9091: real time      0.9161
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3144: real time      1.3300

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.2732089E-04  (-0.5807996E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -31.9671728 magnetization 

  free energy =  -0.180793845630E+04  energy without entropy=  -0.180793845630E+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      0.5827: real time      0.5898
    FORCOR:  cpu time      0.1008: real time      0.1013
    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  =     -1807.93845630 eV

  energy  without entropy=    -1807.93845630  energy(sigma->0) =    -1807.93845630
 
 d Force = 0.6903790E-01[-0.921E-02, 0.147E+00]  d Energy = 0.6935568E-01-0.318E-03
 d Force =-0.7930273E-02[-0.337E+00, 0.321E+00]  d Ewald  =-0.7957495E-02 0.272E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     2.978338    1.218097
  FORCE total and by dimension   21.098065    2.580911
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.938456  see above
  kinetic energy EKIN   =        17.568178
  kin. lattice  EKIN_LAT=         0.000000  (temperature  454.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.370278 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   446.104
 mean temperature <T/S>/<1/S>  :   446.104

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1967: real time      0.2324
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135941.22 KBytes
  max/ min on nodes  :       7050.02       4301.39

    ORTHCH:  cpu time      0.2261: real time      0.2276
     LOOP+:  cpu time      8.6490: real time      8.7833


--------------------------------------- Iteration    901(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7322: real time      2.7522
       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      2.8551: real time      2.8760

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5882457E-01  (-0.2532358E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9651967 magnetization 

  free energy =  -0.180799725354E+04  energy without entropy=  -0.180799725354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0842: real time      0.0849
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0254: real time      1.0331
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4631: real time      1.4737

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2047323E-02  (-0.2140006E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9663238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4668
  0.4668

  free energy =  -0.180799930087E+04  energy without entropy=  -0.180799930087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.2171: real time      1.2261
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0506
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6286: real time      1.6407

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5915488E-03  (-0.5960684E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9670310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909  0.6909

  free energy =  -0.180799989241E+04  energy without entropy=  -0.180799989241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.9621: real time      0.9697
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3232: real time      1.3331

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.2402642E-04  (-0.5794987E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -31.9670310 magnetization 

  free energy =  -0.180799991644E+04  energy without entropy=  -0.180799991644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5857: real time      0.5891
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1807.99991644 eV

  energy  without entropy=    -1807.99991644  energy(sigma->0) =    -1807.99991644
 
 d Force = 0.6116697E-01[-0.176E-01, 0.140E+00]  d Energy = 0.6146014E-01-0.293E-03
 d Force = 0.8996564E-01[-0.241E+00, 0.421E+00]  d Ewald  = 0.8991208E-01 0.536E-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     2.862773    1.210871
  FORCE total and by dimension   20.972902    2.470413
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.999916  see above
  kinetic energy EKIN   =        17.629190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  456.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.370727 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1941: real time      0.2004
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135942.95 KBytes
  max/ min on nodes  :       7049.38       4300.44

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.6177: real time      8.6890


--------------------------------------- Iteration    902(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.4842: real time      3.5088
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.6072: real time      3.6327

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4889002E-01  (-0.3338396E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9666992 magnetization 

  free energy =  -0.180804878244E+04  energy without entropy=  -0.180804878244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2349: real time      0.2364
  RMM-DIIS:  cpu time      1.0191: real time      1.0265
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4352: real time      1.4452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2121183E-02  (-0.2202073E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9665465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5426
  0.5426

  free energy =  -0.180805090362E+04  energy without entropy=  -0.180805090362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      1.2056: real time      1.2143
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6218: real time      1.6332

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5729297E-03  (-0.5703309E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9663727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7087
  0.7087  0.7087

  free energy =  -0.180805147655E+04  energy without entropy=  -0.180805147655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      0.9272: real time      0.9342
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2886: real time      1.2979

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.3333248E-04  (-0.5913158E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -31.9663727 magnetization 

  free energy =  -0.180805150988E+04  energy without entropy=  -0.180805150988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5859
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1808.05150988 eV

  energy  without entropy=    -1808.05150988  energy(sigma->0) =    -1808.05150988
 
 d Force = 0.5117299E-01[-0.280E-01, 0.130E+00]  d Energy = 0.5159344E-01-0.420E-03
 d Force = 0.1831266E+00[-0.150E+00, 0.516E+00]  d Ewald  = 0.1830488E+00 0.778E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.9501


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.790206    1.204973
  FORCE total and by dimension   20.870737    2.336665
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.051510  see above
  kinetic energy EKIN   =        17.680247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  457.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.371263 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2259: real time      0.2539
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135941.00 KBytes
  max/ min on nodes  :       7049.04       4300.09

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      9.3307: real time     10.2978


--------------------------------------- Iteration    903(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0712: real time      0.0718
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7275: real time      2.7484
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8631: real time      2.8847

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3760178E-01  (-0.3058760E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9655980 magnetization 

  free energy =  -0.180808907833E+04  energy without entropy=  -0.180808907833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2327: real time      0.2345
  RMM-DIIS:  cpu time      1.0844: real time      1.0964
    ORTHCH:  cpu time      0.1009: real time      0.1013
       DOS:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.0543: real time      0.0546
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5479: real time      1.5629

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2019238E-02  (-0.2137102E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9663013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7508
  0.7508

  free energy =  -0.180809109756E+04  energy without entropy=  -0.180809109756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0642
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2412: real time      0.2427
  RMM-DIIS:  cpu time      1.2052: real time      1.2145
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6293: real time      1.6424

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5805445E-03  (-0.5750498E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9667052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7433
  0.7433  0.7433

  free energy =  -0.180809167811E+04  energy without entropy=  -0.180809167811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      0.8956: real time      0.9031
    ORTHCH:  cpu time      0.0617: real time      0.0621
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2584: real time      1.2683

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.3784592E-04  (-0.5535454E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -31.9667052 magnetization 

  free energy =  -0.180809171595E+04  energy without entropy=  -0.180809171595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0613: real time      0.0617
    FORLOC:  cpu time      0.0446: real time      0.0450
    FORNL :  cpu time      0.6584: real time      0.6623
    FORCOR:  cpu time      0.1091: real time      0.1096
    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  =     -1808.09171595 eV

  energy  without entropy=    -1808.09171595  energy(sigma->0) =    -1808.09171595
 
 d Force = 0.3993169E-01[-0.392E-01, 0.119E+00]  d Energy = 0.4020607E-01-0.274E-03
 d Force = 0.2725652E+00[-0.616E-01, 0.607E+00]  d Ewald  = 0.2724642E+00 0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1265: real time      0.1274


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.798975    1.200449
  FORCE total and by dimension   20.792379    2.280896
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.091716  see above
  kinetic energy EKIN   =        17.720105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  458.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.371611 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2024: real time      0.2170
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135951.52 KBytes
  max/ min on nodes  :       7050.94       4303.67

    ORTHCH:  cpu time      0.2596: real time      0.2612
     LOOP+:  cpu time      8.8475: real time      8.9348


--------------------------------------- Iteration    904(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.8316: real time      2.8533
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9571: real time      2.9796

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2584676E-01  (-0.3217391E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9663705 magnetization 

  free energy =  -0.180811752486E+04  energy without entropy=  -0.180811752486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.0215: real time      1.0286
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2026161E-02  (-0.2124661E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9664866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  0.7934

  free energy =  -0.180811955103E+04  energy without entropy=  -0.180811955103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2117: real time      1.2204
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6353

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5568804E-03  (-0.5522515E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9665096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679  0.6679

  free energy =  -0.180812010791E+04  energy without entropy=  -0.180812010791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      0.8578: real time      0.8639
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2185: real time      1.2271

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.4345515E-04  (-0.5346800E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -31.9665096 magnetization 

  free energy =  -0.180812015136E+04  energy without entropy=  -0.180812015136E+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      0.5826: real time      0.5861
    FORCOR:  cpu time      0.1022: real time      0.1026
    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  =     -1808.12015136 eV

  energy  without entropy=    -1808.12015136  energy(sigma->0) =    -1808.12015136
 
 d Force = 0.2817186E-01[-0.509E-01, 0.107E+00]  d Energy = 0.2843541E-01-0.264E-03
 d Force = 0.3594656E+00[ 0.247E-01, 0.694E+00]  d Ewald  = 0.3593426E+00 0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: 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     2.796591    1.197647
  FORCE total and by dimension   20.743846    2.329437
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0176

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.120151  see above
  kinetic energy EKIN   =        17.748253
  kin. lattice  EKIN_LAT=         0.000000  (temperature  459.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.371899 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1853: real time      0.2128
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135946.48 KBytes
  max/ min on nodes  :       7051.67       4303.41

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.5746: real time      8.6864


--------------------------------------- Iteration    905(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8203: real time      2.8400
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9434: real time      2.9639

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1424644E-01  (-0.3511986E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9661089 magnetization 

  free energy =  -0.180813435435E+04  energy without entropy=  -0.180813435435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2347: real time      0.2363
  RMM-DIIS:  cpu time      1.0169: real time      1.0242
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4336: real time      1.4437

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2073643E-02  (-0.2133137E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9668622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  0.6330

  free energy =  -0.180813642799E+04  energy without entropy=  -0.180813642799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2890: real time      0.2908
  RMM-DIIS:  cpu time      1.2232: real time      1.2318
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6929: real time      1.7045

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5324744E-03  (-0.5309385E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9672645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5594
  0.5594  0.5594

  free energy =  -0.180813696047E+04  energy without entropy=  -0.180813696047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      0.8629: real time      0.8695
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2226: real time      1.2315

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.4382915E-04  (-0.5358134E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -31.9672645 magnetization 

  free energy =  -0.180813700430E+04  energy without entropy=  -0.180813700430E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6566: real time      0.6614
    FORCOR:  cpu time      0.1136: real time      0.1141
    FORHAR:  cpu time      0.0578: real time      0.0583
    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  =     -1808.13700430 eV

  energy  without entropy=    -1808.13700430  energy(sigma->0) =    -1808.13700430
 
 d Force = 0.1660899E-01[-0.621E-01, 0.953E-01]  d Energy = 0.1685294E-01-0.244E-03
 d Force = 0.4448179E+00[ 0.110E+00, 0.780E+00]  d Ewald  = 0.4446883E+00 0.130E-03


--------------------------------------------------------------------------------------------------------


    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     2.788714    1.196325
  FORCE total and by dimension   20.720958    2.376000
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.137004  see above
  kinetic energy EKIN   =        17.764873
  kin. lattice  EKIN_LAT=         0.000000  (temperature  459.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.372131 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2095: real time      0.2186
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135942.40 KBytes
  max/ min on nodes  :       7048.23       4304.28

    ORTHCH:  cpu time      0.2528: real time      0.2550
     LOOP+:  cpu time      8.7863: real time      8.8611


--------------------------------------- Iteration    906(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0625
    SETDIJ:  cpu time      0.0132: real time      0.0132
     EDDAV:  cpu time      3.0155: real time      3.0408
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0723: real time      0.0728
    MIXING:  cpu time      0.0075: real time      0.0075
    --------------------------------------------
      LOOP:  cpu time      3.1708: real time      3.1973

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3434832E-02  (-0.2652070E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9678017 magnetization 

  free energy =  -0.180814039530E+04  energy without entropy=  -0.180814039530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2612: real time      0.2630
  RMM-DIIS:  cpu time      1.0816: real time      1.0900
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0536: real time      0.0538
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5324: real time      1.5436

 eigenvalue-minimisations  :  1533
 total energy-change (2. order) :-0.2296561E-02  (-0.2367222E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9676516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4633
  0.4633

  free energy =  -0.180814269186E+04  energy without entropy=  -0.180814269186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2368: real time      0.2385
  RMM-DIIS:  cpu time      1.2253: real time      1.2342
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6443: real time      1.6559

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.6324505E-03  (-0.6359763E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9674416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.6237  0.6237

  free energy =  -0.180814332431E+04  energy without entropy=  -0.180814332431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2357: real time      0.2373
  RMM-DIIS:  cpu time      0.8923: real time      0.8985
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2581: real time      1.2668

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.3754551E-04  (-0.5936707E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9674416 magnetization 

  free energy =  -0.180814336186E+04  energy without entropy=  -0.180814336186E+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      0.5840: real time      0.5873
    FORCOR:  cpu time      0.1013: real time      0.1018
    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  =     -1808.14336186 eV

  energy  without entropy=    -1808.14336186  energy(sigma->0) =    -1808.14336186
 
 d Force = 0.6061120E-02[-0.721E-01, 0.842E-01]  d Energy = 0.6357560E-02-0.296E-03
 d Force = 0.5288750E+00[ 0.194E+00, 0.864E+00]  d Ewald  = 0.5287334E+00 0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     2.772500    1.196456
  FORCE total and by dimension   20.723231    2.414608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.143362  see above
  kinetic energy EKIN   =        17.770970
  kin. lattice  EKIN_LAT=         0.000000  (temperature  459.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.372391 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1876: real time      0.2142
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135945.17 KBytes
  max/ min on nodes  :       7050.06       4303.89

    ORTHCH:  cpu time      0.2270: real time      0.2283
     LOOP+:  cpu time      8.9492: real time      9.0484


--------------------------------------- Iteration    907(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8365: real time      2.8567
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9607: real time      2.9817

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5269480E-02  (-0.3178714E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9673511 magnetization 

  free energy =  -0.180813805483E+04  energy without entropy=  -0.180813805483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2546: real time      0.2563
  RMM-DIIS:  cpu time      1.1206: real time      1.1285
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5557: real time      1.5663

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2009182E-02  (-0.2112485E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9682017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5059
  0.5059

  free energy =  -0.180814006401E+04  energy without entropy=  -0.180814006401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2310: real time      0.2328
  RMM-DIIS:  cpu time      1.2067: real time      1.2165
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6182: real time      1.6310

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5403932E-03  (-0.5426100E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9687117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  0.7702  0.7702

  free energy =  -0.180814060441E+04  energy without entropy=  -0.180814060441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      0.8994: real time      0.9062
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2596: real time      1.2691

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.2377847E-04  (-0.5893385E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -31.9687117 magnetization 

  free energy =  -0.180814062819E+04  energy without entropy=  -0.180814062819E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0379: real time      0.0382
    FORNL :  cpu time      0.5839: real time      0.5874
    FORCOR:  cpu time      0.1001: real time      0.1004
    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  =     -1808.14062819 eV

  energy  without entropy=    -1808.14062819  energy(sigma->0) =    -1808.14062819
 
 d Force =-0.2986391E-02[-0.805E-01, 0.745E-01]  d Energy =-0.2733672E-02-0.253E-03
 d Force = 0.6110277E+00[ 0.276E+00, 0.946E+00]  d Ewald  = 0.6108847E+00 0.143E-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     2.751940    1.197566
  FORCE total and by dimension   20.742444    2.456154
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.140628  see above
  kinetic energy EKIN   =        17.768028
  kin. lattice  EKIN_LAT=         0.000000  (temperature  459.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.372600 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1858: real time      0.2270
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135947.55 KBytes
  max/ min on nodes  :       7050.03       4300.66

    ORTHCH:  cpu time      0.2239: real time      0.2255
     LOOP+:  cpu time      8.7310: real time      8.8364


--------------------------------------- Iteration    908(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8369: real time      2.8581
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9673: real time      2.9895

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1244316E-01  (-0.3167896E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9697075 magnetization 

  free energy =  -0.180812816125E+04  energy without entropy=  -0.180812816125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0963
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2368: real time      0.2383
  RMM-DIIS:  cpu time      1.0661: real time      1.0734
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5201: real time      1.5302

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1919355E-02  (-0.2003079E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9694544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5510
  0.5510

  free energy =  -0.180813008060E+04  energy without entropy=  -0.180813008060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2336: real time      0.2352
  RMM-DIIS:  cpu time      1.2096: real time      1.2181
    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      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6241: real time      1.6353

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4800765E-03  (-0.4839456E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9692295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7348
  0.7348  0.7348

  free energy =  -0.180813056068E+04  energy without entropy=  -0.180813056068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.9337: real time      0.9403
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2933: real time      1.3022

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.2535392E-04  (-0.5345220E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9692295 magnetization 

  free energy =  -0.180813058603E+04  energy without entropy=  -0.180813058603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6373: real time      0.6462
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1808.13058603 eV

  energy  without entropy=    -1808.13058603  energy(sigma->0) =    -1808.13058603
 
 d Force =-0.1024189E-01[-0.869E-01, 0.665E-01]  d Energy =-0.1004215E-01-0.200E-03
 d Force = 0.6895851E+00[ 0.354E+00, 0.102E+01]  d Ewald  = 0.6894519E+00 0.133E-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     2.841579    1.199301
  FORCE total and by dimension   20.772498    2.517416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.130586  see above
  kinetic energy EKIN   =        17.757825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  459.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.372762 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1883: real time      0.2240
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135951.24 KBytes
  max/ min on nodes  :       7051.03       4300.34

    ORTHCH:  cpu time      0.2274: real time      0.2287
     LOOP+:  cpu time      8.8024: real time      8.9240


--------------------------------------- Iteration    909(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7622: real time      2.7822
       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      2.8873: real time      2.9082

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1838397E-01  (-0.2961921E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9691529 magnetization 

  free energy =  -0.180811217671E+04  energy without entropy=  -0.180811217671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0526: real time      1.0604
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4659: real time      1.4763

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2027693E-02  (-0.2100351E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9701636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028

  free energy =  -0.180811420441E+04  energy without entropy=  -0.180811420441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0792
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2626: real time      0.2641
  RMM-DIIS:  cpu time      1.2135: real time      1.2256
    ORTHCH:  cpu time      0.0577: real time      0.0580
       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      1.6770: real time      1.6918

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5874873E-03  (-0.5865572E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9706842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696  0.6696

  free energy =  -0.180811479189E+04  energy without entropy=  -0.180811479189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2854: real time      0.2870
  RMM-DIIS:  cpu time      0.8680: real time      0.8741
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2825: real time      1.2913

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4007047E-04  (-0.5245018E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9706842 magnetization 

  free energy =  -0.180811483196E+04  energy without entropy=  -0.180811483196E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5898: real time      0.5931
    FORCOR:  cpu time      0.1017: real time      0.1020
    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  =     -1808.11483196 eV

  energy  without entropy=    -1808.11483196  energy(sigma->0) =    -1808.11483196
 
 d Force =-0.1594116E-01[-0.922E-01, 0.603E-01]  d Energy =-0.1575407E-01-0.187E-03
 d Force = 0.7619206E+00[ 0.426E+00, 0.110E+01]  d Ewald  = 0.7618080E+00 0.113E-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     2.906842    1.201491
  FORCE total and by dimension   20.810426    2.560317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.114832  see above
  kinetic energy EKIN   =        17.741904
  kin. lattice  EKIN_LAT=         0.000000  (temperature  459.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.372928 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1954: real time      0.2014
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135960.91 KBytes
  max/ min on nodes  :       7052.45       4299.52

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      8.6675: real time      8.7388


--------------------------------------- Iteration    910(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8287: real time      2.8490
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9526: real time      2.9740

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2318639E-01  (-0.3741860E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9708706 magnetization 

  free energy =  -0.180809160550E+04  energy without entropy=  -0.180809160550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.0243: real time      1.0313
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4380: real time      1.4483

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.2275517E-02  (-0.2373374E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9712784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  0.7573

  free energy =  -0.180809388102E+04  energy without entropy=  -0.180809388102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.2077: real time      1.2163
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6203: real time      1.6315

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.6285745E-03  (-0.6259050E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9715151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6093
  0.6093  0.6093

  free energy =  -0.180809450960E+04  energy without entropy=  -0.180809450960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2752: real time      0.2773
  RMM-DIIS:  cpu time      0.9203: real time      0.9267
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3244: real time      1.3338

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.4820764E-04  (-0.5875011E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -31.9715151 magnetization 

  free energy =  -0.180809455780E+04  energy without entropy=  -0.180809455780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5822: real time      0.5856
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1808.09455780 eV

  energy  without entropy=    -1808.09455780  energy(sigma->0) =    -1808.09455780
 
 d Force =-0.2048546E-01[-0.962E-01, 0.552E-01]  d Energy =-0.2027416E-01-0.211E-03
 d Force = 0.8247042E+00[ 0.486E+00, 0.116E+01]  d Ewald  = 0.8246063E+00 0.980E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     2.923819    1.203819
  FORCE total and by dimension   20.850758    2.584865
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.094558  see above
  kinetic energy EKIN   =        17.721415
  kin. lattice  EKIN_LAT=         0.000000  (temperature  458.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.373143 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   458.752
 mean temperature <T/S>/<1/S>  :   458.752

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1984: real time      0.2099
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135962.47 KBytes
  max/ min on nodes  :       7053.73       4297.65

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.6846: real time      8.7595


--------------------------------------- Iteration    911(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7430: real time      2.7631
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8645: real time      2.8855

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2677177E-01  (-0.3816334E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9714931 magnetization 

  free energy =  -0.180806773783E+04  energy without entropy=  -0.180806773783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0223: real time      1.0296
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4456

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2059334E-02  (-0.2123728E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9725413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

  free energy =  -0.180806979716E+04  energy without entropy=  -0.180806979716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   3)  ---------------------------------------


    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      0.2339
  RMM-DIIS:  cpu time      1.2136: real time      1.2253
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.6281: real time      1.6424

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5206544E-03  (-0.5170579E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9731366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5908
  0.5908  0.5908

  free energy =  -0.180807031781E+04  energy without entropy=  -0.180807031781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      0.8615: real time      0.8677
    ORTHCH:  cpu time      0.0967: real time      0.0972
       DOS:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.2625: real time      1.2712

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4283005E-04  (-0.5283352E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -31.9731366 magnetization 

  free energy =  -0.180807036064E+04  energy without entropy=  -0.180807036064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6408: real time      0.6443
    FORCOR:  cpu time      0.1010: real time      0.1016
    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  =     -1808.07036064 eV

  energy  without entropy=    -1808.07036064  energy(sigma->0) =    -1808.07036064
 
 d Force =-0.2442413E-01[-0.100E+00, 0.512E-01]  d Energy =-0.2419716E-01-0.227E-03
 d Force = 0.8742299E+00[ 0.533E+00, 0.122E+01]  d Ewald  = 0.8741555E+00 0.744E-04


--------------------------------------------------------------------------------------------------------


    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     2.891582    1.205914
  FORCE total and by dimension   20.887042    2.585776
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.070361  see above
  kinetic energy EKIN   =        17.696953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  457.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.373408 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1919: real time      0.2016
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135960.25 KBytes
  max/ min on nodes  :       7054.56       4298.31

    ORTHCH:  cpu time      0.2242: real time      0.2259
     LOOP+:  cpu time      8.5899: real time      8.6686


--------------------------------------- Iteration    912(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.8544: real time      2.8760
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9778: real time      3.0002

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3076102E-01  (-0.3566037E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9737709 magnetization 

  free energy =  -0.180803955680E+04  energy without entropy=  -0.180803955680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2454: real time      0.2472
  RMM-DIIS:  cpu time      1.0961: real time      1.1044
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0578: real time      0.0582
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5327: real time      1.5442

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2026411E-02  (-0.2125356E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9740524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5774
  0.5774

  free energy =  -0.180804158321E+04  energy without entropy=  -0.180804158321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0625
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2514: real time      0.2532
  RMM-DIIS:  cpu time      1.2703: real time      1.2797
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0543: real time      0.0545
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7114: real time      1.7238

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5167223E-03  (-0.5174220E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9741725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7168
  0.7168  0.7168

  free energy =  -0.180804209993E+04  energy without entropy=  -0.180804209993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2393: real time      0.2411
  RMM-DIIS:  cpu time      0.8761: real time      0.8832
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2461: real time      1.2560

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.3057253E-04  (-0.5644064E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -31.9741725 magnetization 

  free energy =  -0.180804213051E+04  energy without entropy=  -0.180804213051E+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      0.6083: real time      0.6119
    FORCOR:  cpu time      0.1004: real time      0.1039
    FORHAR:  cpu time      0.0500: real time      0.0857
    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  =     -1808.04213051 eV

  energy  without entropy=    -1808.04213051  energy(sigma->0) =    -1808.04213051
 
 d Force =-0.2844072E-01[-0.104E+00, 0.470E-01]  d Energy =-0.2823014E-01-0.211E-03
 d Force = 0.9067018E+00[ 0.562E+00, 0.125E+01]  d Ewald  = 0.9066469E+00 0.549E-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     2.815345    1.207830
  FORCE total and by dimension   20.920233    2.569714
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.042131  see above
  kinetic energy EKIN   =        17.668443
  kin. lattice  EKIN_LAT=         0.000000  (temperature  457.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.373688 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1875: real time      0.2276
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135955.73 KBytes
  max/ min on nodes  :       7052.67       4298.21

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      8.8345: real time      8.9802


--------------------------------------- Iteration    913(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8520: real time      2.8729
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9751: real time      2.9969

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3643386E-01  (-0.3176148E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9738664 magnetization 

  free energy =  -0.180800566608E+04  energy without entropy=  -0.180800566608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      1.0424: real time      1.0497
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4574: real time      1.4675

 eigenvalue-minimisations  :  1541
 total energy-change (2. order) :-0.2760751E-02  (-0.2856135E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9753530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5283
  0.5283

  free energy =  -0.180800842683E+04  energy without entropy=  -0.180800842683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.2176: real time      1.2262
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6330: real time      1.6444

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7402591E-03  (-0.7432814E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9760465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146  0.7146

  free energy =  -0.180800916709E+04  energy without entropy=  -0.180800916709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2439: real time      0.2454
  RMM-DIIS:  cpu time      0.9873: real time      1.0053
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3583: real time      1.3787

 eigenvalue-minimisations  :  1329
 total energy-change (2. order) :-0.4830397E-04  (-0.7291589E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -31.9760465 magnetization 

  free energy =  -0.180800921539E+04  energy without entropy=  -0.180800921539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0494: real time      0.0495
    FORNL :  cpu time      0.6124: real time      0.6157
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0496: 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  =     -1808.00921539 eV

  energy  without entropy=    -1808.00921539  energy(sigma->0) =    -1808.00921539
 
 d Force =-0.3321618E-01[-0.109E+00, 0.426E-01]  d Energy =-0.3291511E-01-0.301E-03
 d Force = 0.9190141E+00[ 0.570E+00, 0.127E+01]  d Ewald  = 0.9189802E+00 0.339E-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     2.689742    1.209326
  FORCE total and by dimension   20.946144    2.535382
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.009215  see above
  kinetic energy EKIN   =        17.635129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  456.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.374086 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1949: real time      0.2032
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135950.30 KBytes
  max/ min on nodes  :       7052.34       4296.58

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      8.8112: real time      8.8943


--------------------------------------- Iteration    914(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9359: real time      2.9579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0585: real time      3.0813

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4221330E-01  (-0.4252219E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9768677 magnetization 

  free energy =  -0.180796695379E+04  energy without entropy=  -0.180796695379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0284: real time      1.0356
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4398: real time      1.4495

 eigenvalue-minimisations  :  1527
 total energy-change (2. order) :-0.2732714E-02  (-0.2817694E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9770974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5462
  0.5462

  free energy =  -0.180796968650E+04  energy without entropy=  -0.180796968650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2119: real time      1.2204
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6235: real time      1.6345

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7504685E-03  (-0.7464623E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9770585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6635
  0.6635  0.6635

  free energy =  -0.180797043697E+04  energy without entropy=  -0.180797043697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      0.9093: real time      0.9156
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2677: real time      1.2764

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) :-0.4844822E-04  (-0.7215995E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9770585 magnetization 

  free energy =  -0.180797048542E+04  energy without entropy=  -0.180797048542E+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      0.5831: real time      0.5864
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1807.97048542 eV

  energy  without entropy=    -1807.97048542  energy(sigma->0) =    -1807.97048542
 
 d Force =-0.3901839E-01[-0.115E+00, 0.367E-01]  d Energy =-0.3872997E-01-0.288E-03
 d Force = 0.9088628E+00[ 0.555E+00, 0.126E+01]  d Ewald  = 0.9088530E+00 0.982E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: 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     2.692299    1.210829
  FORCE total and by dimension   20.972178    2.523565
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.970485  see above
  kinetic energy EKIN   =        17.596001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  455.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.374485 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1873: real time      0.2119
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135945.60 KBytes
  max/ min on nodes  :       7052.89       4294.55

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      8.7319: real time      8.8295


--------------------------------------- Iteration    915(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8445: real time      2.8651
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9686: real time      2.9899

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.4842842E-01  (-0.4053814E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9777699 magnetization 

  free energy =  -0.180792200855E+04  energy without entropy=  -0.180792200855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0849
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2334: real time      0.2348
  RMM-DIIS:  cpu time      1.0200: real time      1.0269
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4589: real time      1.4684

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2164535E-02  (-0.2246995E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9787170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6162
  0.6162

  free energy =  -0.180792417309E+04  energy without entropy=  -0.180792417309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2334: real time      0.2387
  RMM-DIIS:  cpu time      1.2581: real time      1.2672
    ORTHCH:  cpu time      0.0930: real time      0.0934
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7093: real time      1.7250

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5994793E-03  (-0.5950839E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9791739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6427
  0.6427  0.6427

  free energy =  -0.180792477256E+04  energy without entropy=  -0.180792477256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2441: real time      0.2456
  RMM-DIIS:  cpu time      0.8803: real time      0.8864
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2520: real time      1.2603

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.4102814E-04  (-0.5775926E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -31.9791739 magnetization 

  free energy =  -0.180792481359E+04  energy without entropy=  -0.180792481359E+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      1.0733: real time      1.0775
    FORCOR:  cpu time      0.3538: real time      0.3549
    FORHAR:  cpu time      0.0560: 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  =     -1807.92481359 eV

  energy  without entropy=    -1807.92481359  energy(sigma->0) =    -1807.92481359
 
 d Force =-0.4601107E-01[-0.122E+00, 0.301E-01]  d Energy =-0.4567183E-01-0.339E-03
 d Force = 0.8752903E+00[ 0.517E+00, 0.123E+01]  d Ewald  = 0.8752986E+00-0.831E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0819: 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     2.756972    1.212364
  FORCE total and by dimension   20.998761    2.553488
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.924814  see above
  kinetic energy EKIN   =        17.549877
  kin. lattice  EKIN_LAT=         0.000000  (temperature  454.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.374936 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2070: real time      0.2144
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135946.36 KBytes
  max/ min on nodes  :       7055.20       4294.63

    ORTHCH:  cpu time      0.2437: real time      0.2453
     LOOP+:  cpu time      9.5263: real time      9.6065


--------------------------------------- Iteration    916(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8984: real time      2.9191
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0270: real time      3.0486

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5685594E-01  (-0.3085814E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9803020 magnetization 

  free energy =  -0.180786791662E+04  energy without entropy=  -0.180786791662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.0576: real time      1.0646
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4738: real time      1.4835

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1851467E-02  (-0.1958754E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9806244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965

  free energy =  -0.180786976809E+04  energy without entropy=  -0.180786976809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.2117: real time      1.2208
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6279: real time      1.6396

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4940596E-03  (-0.4917075E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9807055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  0.6350  0.6350

  free energy =  -0.180787026215E+04  energy without entropy=  -0.180787026215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      0.8539: real time      0.8599
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2142: real time      1.2225

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3509268E-04  (-0.5043933E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -31.9807055 magnetization 

  free energy =  -0.180787029724E+04  energy without entropy=  -0.180787029724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0390: real time      0.0391
    FORNL :  cpu time      0.5844: real time      0.5876
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1807.87029724 eV

  energy  without entropy=    -1807.87029724  energy(sigma->0) =    -1807.87029724
 
 d Force =-0.5473656E-01[-0.131E+00, 0.218E-01]  d Energy =-0.5451635E-01-0.220E-03
 d Force = 0.8188493E+00[ 0.455E+00, 0.118E+01]  d Ewald  = 0.8188666E+00-0.172E-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     2.791994    1.213915
  FORCE total and by dimension   21.025616    2.586438
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.870297  see above
  kinetic energy EKIN   =        17.495036
  kin. lattice  EKIN_LAT=         0.000000  (temperature  452.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.375261 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1871: real time      0.2406
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135945.19 KBytes
  max/ min on nodes  :       7054.14       4292.42

    ORTHCH:  cpu time      0.2247: real time      0.2262
     LOOP+:  cpu time      8.6846: real time      8.7998


--------------------------------------- Iteration    917(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7664: real time      2.7865
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8901: real time      2.9110

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6726734E-01  (-0.2344874E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9807462 magnetization 

  free energy =  -0.180780299481E+04  energy without entropy=  -0.180780299481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0619
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.0940: real time      1.1027
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5087: real time      1.5211

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1965357E-02  (-0.2058160E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9820768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.180780496017E+04  energy without entropy=  -0.180780496017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2837: real time      0.2854
  RMM-DIIS:  cpu time      1.5572: real time      1.5670
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0205: real time      2.0331

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5627502E-03  (-0.5631127E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9828647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276  0.6276

  free energy =  -0.180780552292E+04  energy without entropy=  -0.180780552292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      0.8587: real time      0.8657
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2187: real time      1.2280

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3800612E-04  (-0.5271148E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -31.9828647 magnetization 

  free energy =  -0.180780556093E+04  energy without entropy=  -0.180780556093E+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      0.5877: real time      0.5910
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1807.80556093 eV

  energy  without entropy=    -1807.80556093  energy(sigma->0) =    -1807.80556093
 
 d Force =-0.6506845E-01[-0.142E+00, 0.118E-01]  d Energy =-0.6473632E-01-0.332E-03
 d Force = 0.7415758E+00[ 0.374E+00, 0.111E+01]  d Ewald  = 0.7416029E+00-0.271E-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     2.781640    1.215554
  FORCE total and by dimension   21.054021    2.570142
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.805561  see above
  kinetic energy EKIN   =        17.429883
  kin. lattice  EKIN_LAT=         0.000000  (temperature  450.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.375678 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1857: real time      0.2250
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135948.12 KBytes
  max/ min on nodes  :       7053.23       4291.98

    ORTHCH:  cpu time      0.2258: real time      0.2271
     LOOP+:  cpu time      8.9830: real time      9.0871


--------------------------------------- Iteration    918(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7527: real time      2.7731
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8766: real time      2.8981

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7882202E-01  (-0.2999006E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9841045 magnetization 

  free energy =  -0.180772670090E+04  energy without entropy=  -0.180772670090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0263: real time      1.0336
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0538: real time      0.0566
    MIXING:  cpu time      0.0264: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time      1.4685: real time      1.4810

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.2133099E-02  (-0.2245198E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9844020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.6440

  free energy =  -0.180772883400E+04  energy without entropy=  -0.180772883400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0851
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2345: real time      0.2360
  RMM-DIIS:  cpu time      1.2161: real time      1.2251
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6517: real time      1.6685

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.6027471E-03  (-0.6015967E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9845391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6888
  0.6888  0.6888

  free energy =  -0.180772943674E+04  energy without entropy=  -0.180772943674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      0.9285: real time      0.9350
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2910: real time      1.2999

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.3645742E-04  (-0.5801627E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -31.9845391 magnetization 

  free energy =  -0.180772947320E+04  energy without entropy=  -0.180772947320E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5822: real time      0.5857
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1807.72947320 eV

  energy  without entropy=    -1807.72947320  energy(sigma->0) =    -1807.72947320
 
 d Force =-0.7641397E-01[-0.153E+00, 0.494E-03]  d Energy =-0.7608772E-01-0.326E-03
 d Force = 0.6468968E+00[ 0.276E+00, 0.102E+01]  d Ewald  = 0.6469364E+00-0.397E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     2.725238    1.217526
  FORCE total and by dimension   21.088176    2.504144
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.729473  see above
  kinetic energy EKIN   =        17.353414
  kin. lattice  EKIN_LAT=         0.000000  (temperature  449.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.376059 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1917: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135948.49 KBytes
  max/ min on nodes  :       7053.29       4291.24

    ORTHCH:  cpu time      0.2670: real time      0.2684
     LOOP+:  cpu time      8.6714: real time      8.7526


--------------------------------------- Iteration    919(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7899: real time      2.8098
       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      2.9130: real time      2.9337

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9058287E-01  (-0.2900664E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9857639 magnetization 

  free energy =  -0.180763885387E+04  energy without entropy=  -0.180763885387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2342: real time      0.2356
  RMM-DIIS:  cpu time      1.0210: real time      1.0285
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1893019E-02  (-0.2004295E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9867248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158

  free energy =  -0.180764074689E+04  energy without entropy=  -0.180764074689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.2897: real time      1.3016
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7021: real time      1.7166

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5144752E-03  (-0.5149033E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9870956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7061
  0.7061  0.7061

  free energy =  -0.180764126136E+04  energy without entropy=  -0.180764126136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.9089: real time      0.9153
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2651: real time      1.2737

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2743053E-04  (-0.5344936E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -31.9870956 magnetization 

  free energy =  -0.180764128879E+04  energy without entropy=  -0.180764128879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0509: real time      0.0511
    FORNL :  cpu time      0.5858: real time      0.5894
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1807.64128879 eV

  energy  without entropy=    -1807.64128879  energy(sigma->0) =    -1807.64128879
 
 d Force =-0.8843903E-01[-0.166E+00,-0.113E-01]  d Energy =-0.8818441E-01-0.255E-03
 d Force = 0.5395182E+00[ 0.166E+00, 0.913E+00]  d Ewald  = 0.5395716E+00-0.534E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     2.626622    1.220084
  FORCE total and by dimension   21.132480    2.391970
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.641289  see above
  kinetic energy EKIN   =        17.264962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  446.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.376327 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1939: real time      0.2011
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135958.12 KBytes
  max/ min on nodes  :       7053.03       4294.06

    ORTHCH:  cpu time      0.2299: real time      0.2315
     LOOP+:  cpu time      8.6823: real time      8.7575


--------------------------------------- Iteration    920(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9231: real time      2.9465
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0561: real time      0.0565
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0525: real time      3.0769

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1027124E+00  (-0.2726427E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9896537 magnetization 

  free energy =  -0.180753854899E+04  energy without entropy=  -0.180753854899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2434: real time      0.2450
  RMM-DIIS:  cpu time      1.0567: real time      1.0642
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4855: real time      1.4959

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1771464E-02  (-0.1881578E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9894928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5834
  0.5834

  free energy =  -0.180754032045E+04  energy without entropy=  -0.180754032045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2662: real time      0.2679
  RMM-DIIS:  cpu time      1.2281: real time      1.2371
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6773: real time      1.6890

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4751673E-03  (-0.4789114E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9892324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7070
  0.7070  0.7070

  free energy =  -0.180754079562E+04  energy without entropy=  -0.180754079562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2332: real time      0.2348
  RMM-DIIS:  cpu time      0.9078: real time      0.9148
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2699: real time      1.2793

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2078357E-04  (-0.5032727E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -31.9892324 magnetization 

  free energy =  -0.180754081640E+04  energy without entropy=  -0.180754081640E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0709: real time      0.0713
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6148: real time      0.6183
    FORCOR:  cpu time      0.1034: 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  =     -1807.54081640 eV

  energy  without entropy=    -1807.54081640  energy(sigma->0) =    -1807.54081640
 
 d Force =-0.1007864E+00[-0.178E+00,-0.237E-01]  d Energy =-0.1004724E+00-0.314E-03
 d Force = 0.4252367E+00[ 0.504E-01, 0.800E+00]  d Ewald  = 0.4253044E+00-0.677E-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     2.500249    1.223183
  FORCE total and by dimension   21.186154    2.309005
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.540816  see above
  kinetic energy EKIN   =        17.164208
  kin. lattice  EKIN_LAT=         0.000000  (temperature  444.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.376609 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   452.415
 mean temperature <T/S>/<1/S>  :   452.415

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1966: real time      0.2345
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135957.80 KBytes
  max/ min on nodes  :       7053.74       4293.09

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      8.8895: real time      8.9973


--------------------------------------- Iteration    921(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.9605: real time      2.9858
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0611: real time      0.0618
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0941: real time      3.1207

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1153499E+00  (-0.2006843E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9907015 magnetization 

  free energy =  -0.180742544577E+04  energy without entropy=  -0.180742544577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2631: real time      0.2654
  RMM-DIIS:  cpu time      1.1445: real time      1.1547
    ORTHCH:  cpu time      0.0604: real time      0.0608
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0593: real time      0.0596
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6054: real time      1.6194

 eigenvalue-minimisations  :  1532
 total energy-change (2. order) :-0.2207793E-02  (-0.2327294E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9916728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5766
  0.5766

  free energy =  -0.180742765356E+04  energy without entropy=  -0.180742765356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2562: real time      0.2580
  RMM-DIIS:  cpu time      1.2874: real time      1.2966
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7351: real time      1.7474

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.6256849E-03  (-0.6331483E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9921103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6847
  0.6847  0.6847

  free energy =  -0.180742827925E+04  energy without entropy=  -0.180742827925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2427: real time      0.2443
  RMM-DIIS:  cpu time      0.9093: real time      0.9158
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2835: real time      1.2926

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.3184554E-04  (-0.5760899E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -31.9921103 magnetization 

  free energy =  -0.180742831109E+04  energy without entropy=  -0.180742831109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0535: real time      0.0537
    FORNL :  cpu time      0.6494: real time      0.6639
    FORCOR:  cpu time      0.1015: real time      0.1020
    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  =     -1807.42831109 eV

  energy  without entropy=    -1807.42831109  energy(sigma->0) =    -1807.42831109
 
 d Force =-0.1128375E+00[-0.190E+00,-0.358E-01]  d Energy =-0.1125053E+00-0.332E-03
 d Force = 0.3104304E+00[-0.640E-01, 0.685E+00]  d Ewald  = 0.3105052E+00-0.748E-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     2.489780    1.226957
  FORCE total and by dimension   21.251516    2.306217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.428311  see above
  kinetic energy EKIN   =        17.051451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  441.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.376860 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1954: real time      0.2022
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135960.84 KBytes
  max/ min on nodes  :       7057.56       4289.70

    ORTHCH:  cpu time      0.2274: real time      0.2288
     LOOP+:  cpu time      9.1527: real time      9.2435


--------------------------------------- Iteration    922(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8899: real time      2.9123
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0129: real time      3.0362

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1259909E+00  (-0.3096643E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9947941 magnetization 

  free energy =  -0.180730228830E+04  energy without entropy=  -0.180730228830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0972: real time      0.0978
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0143: real time      1.0218
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4632: real time      1.4735

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1936376E-02  (-0.2063013E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9946852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6641
  0.6641

  free energy =  -0.180730422468E+04  energy without entropy=  -0.180730422468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.2205: real time      1.2308
    ORTHCH:  cpu time      0.0573: real time      0.0575
       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      1.6327: real time      1.6455

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5533101E-03  (-0.5524123E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9945249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6978
  0.6978  0.6978

  free energy =  -0.180730477799E+04  energy without entropy=  -0.180730477799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8861: real time      0.8928
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2442: real time      1.2532

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.2943307E-04  (-0.5525063E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -31.9945249 magnetization 

  free energy =  -0.180730480742E+04  energy without entropy=  -0.180730480742E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5809: real time      0.5849
    FORCOR:  cpu time      0.1062: real time      0.1066
    FORHAR:  cpu time      0.0716: real time      0.0720
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.30480742 eV

  energy  without entropy=    -1807.30480742  energy(sigma->0) =    -1807.30480742
 
 d Force =-0.1238242E+00[-0.201E+00,-0.471E-01]  d Energy =-0.1235037E+00-0.321E-03
 d Force = 0.2015460E+00[-0.171E+00, 0.574E+00]  d Ewald  = 0.2016326E+00-0.866E-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     2.552827    1.231444
  FORCE total and by dimension   21.329242    2.412694
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.304807  see above
  kinetic energy EKIN   =        16.927755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  437.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.377052 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1947: real time      0.2014
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135964.62 KBytes
  max/ min on nodes  :       7056.40       4289.40

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.7249: real time      8.7981


--------------------------------------- Iteration    923(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8313: real time      2.8529
       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      2.9547: real time      2.9771

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1347293E+00  (-0.2372120E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9969160 magnetization 

  free energy =  -0.180717004864E+04  energy without entropy=  -0.180717004864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0244: real time      1.0325
    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      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4385: real time      1.4492

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1629995E-02  (-0.1742822E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9974039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  0.6834

  free energy =  -0.180717167863E+04  energy without entropy=  -0.180717167863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      1.2054: real time      1.2157
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6161: real time      1.6293

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4429700E-03  (-0.4451527E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9976195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675  0.6675

  free energy =  -0.180717212160E+04  energy without entropy=  -0.180717212160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2332
  RMM-DIIS:  cpu time      0.8636: real time      0.8702
    ORTHCH:  cpu time      0.0569: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2229: real time      1.2324

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2543390E-04  (-0.4526565E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9976195 magnetization 

  free energy =  -0.180717214704E+04  energy without entropy=  -0.180717214704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5886: real time      0.5931
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1807.17214704 eV

  energy  without entropy=    -1807.17214704  energy(sigma->0) =    -1807.17214704
 
 d Force =-0.1330424E+00[-0.209E+00,-0.567E-01]  d Energy =-0.1326604E+00-0.382E-03
 d Force = 0.1048678E+00[-0.265E+00, 0.474E+00]  d Ewald  = 0.1049835E+00-0.116E-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     2.670952    1.236407
  FORCE total and by dimension   21.415201    2.496831
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.172147  see above
  kinetic energy EKIN   =        16.794881
  kin. lattice  EKIN_LAT=         0.000000  (temperature  434.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.377266 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1965: real time      0.2023
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135976.58 KBytes
  max/ min on nodes  :       7057.34       4288.52

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      8.5872: real time      8.6633


--------------------------------------- Iteration    924(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9721: real time      2.9964
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0967: real time      3.1219

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1415497E+00  (-0.2152295E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0008581 magnetization 

  free energy =  -0.180703057188E+04  energy without entropy=  -0.180703057188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0225: real time      1.0300
    ORTHCH:  cpu time      0.0568: real time      0.0570
       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      1.4327: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1564240E-02  (-0.1682021E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0006299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6779
  0.6779

  free energy =  -0.180703213612E+04  energy without entropy=  -0.180703213612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.2052: real time      1.2144
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6278

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4191091E-03  (-0.4234783E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0004998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531  0.6531

  free energy =  -0.180703255523E+04  energy without entropy=  -0.180703255523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      0.8708: real time      0.8778
    ORTHCH:  cpu time      0.0623: real time      0.0630
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2332: real time      1.2431

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2156411E-04  (-0.4314897E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0004998 magnetization 

  free energy =  -0.180703257680E+04  energy without entropy=  -0.180703257680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0611: real time      0.0615
    FORLOC:  cpu time      0.0446: real time      0.0448
    FORNL :  cpu time      0.6529: real time      0.6572
    FORCOR:  cpu time      0.1117: real time      0.1122
    FORHAR:  cpu time      0.0554: real time      0.0556
    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  =     -1807.03257680 eV

  energy  without entropy=    -1807.03257680  energy(sigma->0) =    -1807.03257680
 
 d Force =-0.1399395E+00[-0.216E+00,-0.642E-01]  d Energy =-0.1395702E+00-0.369E-03
 d Force = 0.2586587E-01[-0.339E+00, 0.391E+00]  d Ewald  = 0.2598835E-01-0.122E-03


--------------------------------------------------------------------------------------------------------


    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     2.781058    1.241935
  FORCE total and by dimension   21.510946    2.570038
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.032577  see above
  kinetic energy EKIN   =        16.655144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  430.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.377433 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2051: real time      0.2130
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135973.57 KBytes
  max/ min on nodes  :       7055.87       4287.12

    ORTHCH:  cpu time      0.2408: real time      0.2423
     LOOP+:  cpu time      8.8637: real time      8.9429


--------------------------------------- Iteration    925(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0622
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.8670: real time      2.8932
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9946: real time      3.0217

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1463012E+00  (-0.2087865E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0035989 magnetization 

  free energy =  -0.180688625401E+04  energy without entropy=  -0.180688625401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0640
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0266: real time      1.0338
    ORTHCH:  cpu time      0.0856: real time      0.0860
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time      0.0716: real time      0.0719
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4936: real time      1.5074

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1954383E-02  (-0.2077287E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0037223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6268
  0.6268

  free energy =  -0.180688820839E+04  energy without entropy=  -0.180688820839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.2162: real time      1.2248
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6288: real time      1.6400

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5651413E-03  (-0.5727872E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0037684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6717
  0.6717  0.6717

  free energy =  -0.180688877353E+04  energy without entropy=  -0.180688877353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2875: real time      0.2891
  RMM-DIIS:  cpu time      0.8828: real time      0.8893
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3006: real time      1.3095

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.2703772E-04  (-0.5331503E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0037684 magnetization 

  free energy =  -0.180688880057E+04  energy without entropy=  -0.180688880057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5878: real time      0.5911
    FORCOR:  cpu time      0.1007: real time      0.1031
    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  =     -1806.88880057 eV

  energy  without entropy=    -1806.88880057  energy(sigma->0) =    -1806.88880057
 
 d Force =-0.1441480E+00[-0.219E+00,-0.689E-01]  d Energy =-0.1437762E+00-0.372E-03
 d Force =-0.3102853E-01[-0.391E+00, 0.329E+00]  d Ewald  =-0.3087980E-01-0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     2.884842    1.247883
  FORCE total and by dimension   21.613964    2.620066
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.888801  see above
  kinetic energy EKIN   =        16.511224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  427.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.377576 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1878: real time      0.2164
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135974.46 KBytes
  max/ min on nodes  :       7055.09       4288.12

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.7612: real time      8.8823


--------------------------------------- Iteration    926(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7479: real time      2.7682
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8719: real time      2.8929

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1474924E+00  (-0.2982191E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0074071 magnetization 

  free energy =  -0.180674128110E+04  energy without entropy=  -0.180674128110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.0906
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2342: real time      0.2356
  RMM-DIIS:  cpu time      1.0143: real time      1.0215
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4607: real time      1.4704

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1992587E-02  (-0.2149165E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0070386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  0.6366

  free energy =  -0.180674327369E+04  energy without entropy=  -0.180674327369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0112: real time      0.0115
    EDDIAG:  cpu time      0.2342: real time      0.2358
  RMM-DIIS:  cpu time      1.2837: real time      1.2928
    ORTHCH:  cpu time      0.0573: real time      0.0581
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6963: real time      1.7086

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5551668E-03  (-0.5592705E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0068204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  0.7305  0.7305

  free energy =  -0.180674382885E+04  energy without entropy=  -0.180674382885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2436: real time      0.2451
  RMM-DIIS:  cpu time      0.8906: real time      0.8969
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2609: real time      1.2697

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.2071573E-04  (-0.5871589E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0068204 magnetization 

  free energy =  -0.180674384957E+04  energy without entropy=  -0.180674384957E+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      0.5845: real time      0.5879
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1806.74384957 eV

  energy  without entropy=    -1806.74384957  energy(sigma->0) =    -1806.74384957
 
 d Force =-0.1453543E+00[-0.220E+00,-0.708E-01]  d Energy =-0.1449510E+00-0.403E-03
 d Force =-0.6247827E-01[-0.416E+00, 0.291E+00]  d Ewald  =-0.6230899E-01-0.169E-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     2.976005    1.253992
  FORCE total and by dimension   21.719779    2.661545
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.743850  see above
  kinetic energy EKIN   =        16.366108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.377742 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1938: real time      0.2011
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135978.87 KBytes
  max/ min on nodes  :       7055.83       4287.38

    ORTHCH:  cpu time      0.2269: real time      0.2282
     LOOP+:  cpu time      8.6373: real time      8.7066


--------------------------------------- Iteration    927(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7958: real time      2.8154
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9198: real time      2.9401

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1454770E+00  (-0.2824984E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0098570 magnetization 

  free energy =  -0.180659835189E+04  energy without entropy=  -0.180659835189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0189: real time      1.0265
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4396

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1899864E-02  (-0.2056038E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0100045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6219
  0.6219

  free energy =  -0.180660025175E+04  energy without entropy=  -0.180660025175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2310: real time      0.2328
  RMM-DIIS:  cpu time      1.2447: real time      1.2544
    ORTHCH:  cpu time      0.0666: real time      0.0673
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6644: real time      1.6772

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5356707E-03  (-0.5397349E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0100808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  0.7475  0.7475

  free energy =  -0.180660078742E+04  energy without entropy=  -0.180660078742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0852
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2609: real time      0.2624
  RMM-DIIS:  cpu time      0.9019: real time      0.9085
    ORTHCH:  cpu time      0.0573: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3163: real time      1.3257

 eigenvalue-minimisations  :  1294
 total energy-change (2. order) :-0.2064698E-04  (-0.5755469E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0100808 magnetization 

  free energy =  -0.180660080807E+04  energy without entropy=  -0.180660080807E+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      0.5871: real time      0.5904
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1806.60080807 eV

  energy  without entropy=    -1806.60080807  energy(sigma->0) =    -1806.60080807
 
 d Force =-0.1433870E+00[-0.217E+00,-0.694E-01]  d Energy =-0.1430415E+00-0.346E-03
 d Force =-0.6715677E-01[-0.415E+00, 0.280E+00]  d Ewald  =-0.6697364E-01-0.183E-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     3.053334    1.260176
  FORCE total and by dimension   21.826891    2.684537
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.600808  see above
  kinetic energy EKIN   =        16.222959
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.377849 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1938: real time      0.2009
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135971.10 KBytes
  max/ min on nodes  :       7057.40       4287.23

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.6804: real time      8.7512


--------------------------------------- Iteration    928(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7366: real time      2.7564
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8607: real time      2.8813

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1406386E+00  (-0.3205392E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0136245 magnetization 

  free energy =  -0.180646014878E+04  energy without entropy=  -0.180646014878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.0190: 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      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4323: real time      1.4418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1977624E-02  (-0.2132102E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0134955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6317
  0.6317

  free energy =  -0.180646212641E+04  energy without entropy=  -0.180646212641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.2070: real time      1.2173
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0668: real time      0.0735
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6346: real time      1.6539

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5410006E-03  (-0.5411692E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0134139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7209
  0.7209  0.7209

  free energy =  -0.180646266741E+04  energy without entropy=  -0.180646266741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0648
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8853: real time      0.8918
    ORTHCH:  cpu time      0.0572: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2480: real time      1.2572

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.2477191E-04  (-0.5901478E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0134139 magnetization 

  free energy =  -0.180646269218E+04  energy without entropy=  -0.180646269218E+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      0.5825: real time      0.5875
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1806.46269218 eV

  energy  without entropy=    -1806.46269218  energy(sigma->0) =    -1806.46269218
 
 d Force =-0.1384820E+00[-0.212E+00,-0.650E-01]  d Energy =-0.1381159E+00-0.366E-03
 d Force =-0.4494300E-01[-0.386E+00, 0.296E+00]  d Ewald  =-0.4473108E-01-0.212E-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     3.123835    1.266224
  FORCE total and by dimension   21.931644    2.703113
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.462692  see above
  kinetic energy EKIN   =        16.084704
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.377988 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1947: real time      0.2012
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135971.92 KBytes
  max/ min on nodes  :       7056.74       4287.24

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.5231: real time      8.5995


--------------------------------------- Iteration    929(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9047: real time      2.9246
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.0286: real time      3.0494

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1330420E+00  (-0.2879630E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0168024 magnetization 

  free energy =  -0.180632962540E+04  energy without entropy=  -0.180632962540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0956: real time      0.0962
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.0729: real time      1.0815
    ORTHCH:  cpu time      0.0646: real time      0.0652
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0605: real time      0.0609
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5349: real time      1.5465

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1972140E-02  (-0.2097654E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0167205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6125
  0.6125

  free energy =  -0.180633159754E+04  energy without entropy=  -0.180633159754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0624
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2566: real time      0.2583
  RMM-DIIS:  cpu time      1.2899: real time      1.2992
    ORTHCH:  cpu time      0.0597: real time      0.0607
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7393: real time      1.7523

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5562369E-03  (-0.5589236E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0165998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7001
  0.7001  0.7001

  free energy =  -0.180633215378E+04  energy without entropy=  -0.180633215378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2426: real time      0.2442
  RMM-DIIS:  cpu time      1.0090: real time      1.0159
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3830: real time      1.3923

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.2978319E-04  (-0.5567971E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0165998 magnetization 

  free energy =  -0.180633218356E+04  energy without entropy=  -0.180633218356E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0541: real time      0.0544
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.6040: real time      0.6074
    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  =     -1806.33218356 eV

  energy  without entropy=    -1806.33218356  energy(sigma->0) =    -1806.33218356
 
 d Force =-0.1308982E+00[-0.204E+00,-0.578E-01]  d Energy =-0.1305086E+00-0.390E-03
 d Force = 0.2543566E-02[-0.333E+00, 0.338E+00]  d Ewald  = 0.2773959E-02-0.230E-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     3.178784    1.272109
  FORCE total and by dimension   22.033571    2.711051
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.332184  see above
  kinetic energy EKIN   =        15.954014
  kin. lattice  EKIN_LAT=         0.000000  (temperature  412.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.378170 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2081: real time      0.2151
    FEWALD:  cpu time      0.0148: real time      0.0148

 real space projection operators:
  total allocation   :     135971.00 KBytes
  max/ min on nodes  :       7054.73       4288.30

    ORTHCH:  cpu time      0.2451: real time      0.2465
     LOOP+:  cpu time      9.1030: real time      9.1749


--------------------------------------- Iteration    930(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0731
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7641: real time      2.7842
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9021: real time      2.9233

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1230575E+00  (-0.3030406E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0196380 magnetization 

  free energy =  -0.180620909624E+04  energy without entropy=  -0.180620909624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2342: real time      0.2359
  RMM-DIIS:  cpu time      1.0207: real time      1.0277
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4451

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1960463E-02  (-0.2093096E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0197504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812

  free energy =  -0.180621105670E+04  energy without entropy=  -0.180621105670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.2136: real time      1.2224
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6249: real time      1.6363

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5404529E-03  (-0.5375221E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0198255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126  0.7126

  free energy =  -0.180621159715E+04  energy without entropy=  -0.180621159715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      0.8655: real time      0.8716
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2257: real time      1.2340

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2923962E-04  (-0.5456401E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0198255 magnetization 

  free energy =  -0.180621162639E+04  energy without entropy=  -0.180621162639E+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      0.5839: real time      0.5873
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1806.21162639 eV

  energy  without entropy=    -1806.21162639  energy(sigma->0) =    -1806.21162639
 
 d Force =-0.1209227E+00[-0.194E+00,-0.481E-01]  d Energy =-0.1205572E+00-0.366E-03
 d Force = 0.7264816E-01[-0.258E+00, 0.403E+00]  d Ewald  = 0.7288656E-01-0.238E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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     3.224369    1.277574
  FORCE total and by dimension   22.128235    2.706927
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.211626  see above
  kinetic energy EKIN   =        15.833268
  kin. lattice  EKIN_LAT=         0.000000  (temperature  409.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.378359 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   425.371
 mean temperature <T/S>/<1/S>  :   425.371

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1980: real time      0.2269
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135965.70 KBytes
  max/ min on nodes  :       7052.28       4286.48

    ORTHCH:  cpu time      0.2598: real time      0.2613
     LOOP+:  cpu time      8.5830: real time      8.6756


--------------------------------------- Iteration    931(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0761
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7823: real time      2.8026
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9227: real time      2.9441

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1111889E+00  (-0.2732270E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0222957 magnetization 

  free energy =  -0.180610040826E+04  energy without entropy=  -0.180610040826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.0177: real time      1.0258
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      1.4323: real time      1.4440

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1955566E-02  (-0.2037728E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0225943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6703
  0.6703

  free energy =  -0.180610236383E+04  energy without entropy=  -0.180610236383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2343: real time      0.2362
  RMM-DIIS:  cpu time      1.2066: real time      1.2157
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6226: real time      1.6347

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5467507E-03  (-0.5445994E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0227185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  0.6777  0.6777

  free energy =  -0.180610291058E+04  energy without entropy=  -0.180610291058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      0.8545: real time      0.8614
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2169: real time      1.2262

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3689272E-04  (-0.5253842E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0227185 magnetization 

  free energy =  -0.180610294747E+04  energy without entropy=  -0.180610294747E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5888: real time      0.5925
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1806.10294747 eV

  energy  without entropy=    -1806.10294747  energy(sigma->0) =    -1806.10294747
 
 d Force =-0.1090672E+00[-0.182E+00,-0.364E-01]  d Energy =-0.1086789E+00-0.388E-03
 d Force = 0.1612588E+00[-0.165E+00, 0.487E+00]  d Ewald  = 0.1615134E+00-0.255E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     3.257167    1.282735
  FORCE total and by dimension   22.217622    2.696660
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.102947  see above
  kinetic energy EKIN   =        15.724348
  kin. lattice  EKIN_LAT=         0.000000  (temperature  406.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.378600 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1931: real time      0.2030
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135957.95 KBytes
  max/ min on nodes  :       7049.80       4286.69

    ORTHCH:  cpu time      0.2272: real time      0.2288
     LOOP+:  cpu time      8.5478: real time      8.6270


--------------------------------------- Iteration    932(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.2238: real time      3.2545
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0616: real time      0.0620
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.3601: real time      3.3917

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9815020E-01  (-0.3129257E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0250016 magnetization 

  free energy =  -0.180600476038E+04  energy without entropy=  -0.180600476038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0669
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2666: real time      0.2687
  RMM-DIIS:  cpu time      1.1109: real time      1.1187
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0726: real time      0.0730
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5897: real time      1.6047

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2039812E-02  (-0.2129465E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0254122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529

  free energy =  -0.180600680019E+04  energy without entropy=  -0.180600680019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0837
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2478: real time      0.2494
  RMM-DIIS:  cpu time      1.2878: real time      1.2982
    ORTHCH:  cpu time      0.0604: real time      0.0607
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0612: real time      0.0618
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7558: real time      1.7695

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5757919E-03  (-0.5770382E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0256828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6380
  0.6380  0.6380

  free energy =  -0.180600737598E+04  energy without entropy=  -0.180600737598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2595: real time      0.2616
  RMM-DIIS:  cpu time      0.9542: real time      0.9629
    ORTHCH:  cpu time      0.0613: real time      0.0620
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3515: real time      1.3637

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3462798E-04  (-0.5397315E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.0256828 magnetization 

  free energy =  -0.180600741061E+04  energy without entropy=  -0.180600741061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0615: real time      0.0618
    FORLOC:  cpu time      0.0450: real time      0.0451
    FORNL :  cpu time      0.6758: real time      0.6807
    FORCOR:  cpu time      0.1122: real time      0.1129
    FORHAR:  cpu time      0.0579: real time      0.0581
    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  =     -1806.00741061 eV

  energy  without entropy=    -1806.00741061  energy(sigma->0) =    -1806.00741061
 
 d Force =-0.9594927E-01[-0.169E+00,-0.232E-01]  d Energy =-0.9553686E-01-0.412E-03
 d Force = 0.2637065E+00[-0.590E-01, 0.586E+00]  d Ewald  = 0.2639645E+00-0.258E-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     3.278545    1.287412
  FORCE total and by dimension   22.298623    2.681107
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.007411  see above
  kinetic energy EKIN   =        15.628510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  404.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.378901 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2025: real time      0.2435
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135959.09 KBytes
  max/ min on nodes  :       7046.76       4287.68

    ORTHCH:  cpu time      0.2554: real time      0.2574
     LOOP+:  cpu time      9.5830: real time      9.7094


--------------------------------------- Iteration    933(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0633
    SETDIJ:  cpu time      0.0140: real time      0.0140
     EDDAV:  cpu time      3.1427: real time      3.1706
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0615: real time      0.0618
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.2829: real time      3.3121

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8402278E-01  (-0.3444367E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0279275 magnetization 

  free energy =  -0.180592335320E+04  energy without entropy=  -0.180592335320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0630
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2640: real time      0.2658
  RMM-DIIS:  cpu time      1.1048: real time      1.1137
    ORTHCH:  cpu time      0.0591: real time      0.0599
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0568: real time      0.0572
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5616: real time      1.5740

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1910253E-02  (-0.1984154E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0282256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5755
  0.5755

  free energy =  -0.180592526346E+04  energy without entropy=  -0.180592526346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0614
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2540: real time      0.2564
  RMM-DIIS:  cpu time      1.3430: real time      1.3550
    ORTHCH:  cpu time      0.0600: real time      0.0607
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0610: real time      0.0614
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7939: real time      1.8099

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5002947E-03  (-0.4999034E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0283953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6062
  0.6062  0.6062

  free energy =  -0.180592576375E+04  energy without entropy=  -0.180592576375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2669: real time      0.2695
  RMM-DIIS:  cpu time      0.9686: real time      0.9768
    ORTHCH:  cpu time      0.0618: real time      0.0622
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3753: real time      1.3871

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3399477E-04  (-0.5147024E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0283953 magnetization 

  free energy =  -0.180592579775E+04  energy without entropy=  -0.180592579775E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0612: real time      0.0616
    FORLOC:  cpu time      0.0448: real time      0.0450
    FORNL :  cpu time      0.6623: real time      0.6661
    FORCOR:  cpu time      0.1096: real time      0.1100
    FORHAR:  cpu time      0.0552: 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  =     -1805.92579775 eV

  energy  without entropy=    -1805.92579775  energy(sigma->0) =    -1805.92579775
 
 d Force =-0.8206590E-01[-0.155E+00,-0.927E-02]  d Energy =-0.8161287E-01-0.453E-03
 d Force = 0.3747552E+00[ 0.543E-01, 0.695E+00]  d Ewald  = 0.3750134E+00-0.258E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0957: real time      0.0965


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.287376    1.291764
  FORCE total and by dimension   22.374009    2.659176
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.925798  see above
  kinetic energy EKIN   =        15.546525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  402.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.379273 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2236: real time      0.2315
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135963.39 KBytes
  max/ min on nodes  :       7047.31       4287.45

    ORTHCH:  cpu time      0.2414: real time      0.2428
     LOOP+:  cpu time      9.5391: real time      9.6285


--------------------------------------- Iteration    934(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0629
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.9501: real time      2.9716
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0781: real time      3.1005

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6978262E-01  (-0.2543736E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0301187 magnetization 

  free energy =  -0.180585598113E+04  energy without entropy=  -0.180585598113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2347: real time      0.2363
  RMM-DIIS:  cpu time      1.0218: real time      1.0293
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4366: real time      1.4469

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1740357E-02  (-0.1860613E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0307082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5434
  0.5434

  free energy =  -0.180585772149E+04  energy without entropy=  -0.180585772149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.2077: real time      1.2175
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6214: real time      1.6340

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4753285E-03  (-0.4836994E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0310727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6936
  0.6936  0.6936

  free energy =  -0.180585819681E+04  energy without entropy=  -0.180585819681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      0.8811: real time      0.8876
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2409: real time      1.2498

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.1414186E-04  (-0.5042202E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0310727 magnetization 

  free energy =  -0.180585821096E+04  energy without entropy=  -0.180585821096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5898: real time      0.5936
    FORCOR:  cpu time      0.1092: real time      0.1100
    FORHAR:  cpu time      0.0567: real time      0.0569
    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  =     -1805.85821096 eV

  energy  without entropy=    -1805.85821096  energy(sigma->0) =    -1805.85821096
 
 d Force =-0.6802922E-01[-0.141E+00, 0.517E-02]  d Energy =-0.6758679E-01-0.442E-03
 d Force = 0.4891329E+00[ 0.170E+00, 0.808E+00]  d Ewald  = 0.4893909E+00-0.258E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0854: 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     3.285021    1.295402
  FORCE total and by dimension   22.437022    2.638356
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.858211  see above
  kinetic energy EKIN   =        15.478538
  kin. lattice  EKIN_LAT=         0.000000  (temperature  400.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.379673 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2025: real time      0.2321
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135967.47 KBytes
  max/ min on nodes  :       7048.62       4287.78

    ORTHCH:  cpu time      0.2549: real time      0.2570
     LOOP+:  cpu time      8.7979: real time      8.8943


--------------------------------------- Iteration    935(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0632
    SETDIJ:  cpu time      0.0136: real time      0.0137
     EDDAV:  cpu time      3.0976: real time      3.1258
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.2337: real time      3.2629

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5610035E-01  (-0.2022707E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0325229 magnetization 

  free energy =  -0.180580209646E+04  energy without entropy=  -0.180580209646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0622
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2577: real time      0.2597
  RMM-DIIS:  cpu time      1.0703: real time      1.0810
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0546: real time      0.0549
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5178: real time      1.5318

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1687279E-02  (-0.1824845E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0330110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5625
  0.5625

  free energy =  -0.180580378374E+04  energy without entropy=  -0.180580378374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2421: real time      0.2437
  RMM-DIIS:  cpu time      1.2848: real time      1.2951
    ORTHCH:  cpu time      0.0571: real time      0.0574
       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      1.7088: real time      1.7220

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4940960E-03  (-0.5026556E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0332349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  0.7806  0.7806

  free energy =  -0.180580427784E+04  energy without entropy=  -0.180580427784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2898: real time      0.2915
  RMM-DIIS:  cpu time      0.8926: real time      1.4481
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3160: real time      1.8741

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.1809513E-04  (-0.5270093E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0332349 magnetization 

  free energy =  -0.180580429593E+04  energy without entropy=  -0.180580429593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0537: real time      0.0539
    FORLOC:  cpu time      0.0407: real time      0.0408
    FORNL :  cpu time      0.5836: real time      0.5886
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1805.80429593 eV

  energy  without entropy=    -1805.80429593  energy(sigma->0) =    -1805.80429593
 
 d Force =-0.5430679E-01[-0.128E+00, 0.191E-01]  d Energy =-0.5391503E-01-0.392E-03
 d Force = 0.6015273E+00[ 0.282E+00, 0.921E+00]  d Ewald  = 0.6017804E+00-0.253E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     3.271337    1.298337
  FORCE total and by dimension   22.487859    2.613370
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.804296  see above
  kinetic energy EKIN   =        15.424241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.380055 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1950: real time      0.2014
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135962.24 KBytes
  max/ min on nodes  :       7048.86       4286.92

    ORTHCH:  cpu time      0.2265: real time      0.2279
     LOOP+:  cpu time      9.1812: real time      9.8141


--------------------------------------- Iteration    936(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.8191: real time      2.8407
       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      2.9441: real time      2.9667

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4287218E-01  (-0.2361580E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0345353 magnetization 

  free energy =  -0.180576140566E+04  energy without entropy=  -0.180576140566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0235: real time      1.0319
    ORTHCH:  cpu time      0.0806: real time      0.0810
       DOS:  cpu time      0.0074: real time      0.0074
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4767: real time      1.4877

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1609062E-02  (-0.1724053E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0351527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482

  free energy =  -0.180576301472E+04  energy without entropy=  -0.180576301472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2500: real time      0.2519
  RMM-DIIS:  cpu time      1.2092: real time      1.2190
    ORTHCH:  cpu time      0.0595: real time      0.0598
       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      1.6429: real time      1.6557

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4276177E-03  (-0.4300197E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0355660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7378
  0.7378  0.7378

  free energy =  -0.180576344234E+04  energy without entropy=  -0.180576344234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2308: real time      0.2326
  RMM-DIIS:  cpu time      0.8592: real time      0.8661
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2178: real time      1.2273

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.1872854E-04  (-0.4610417E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0355660 magnetization 

  free energy =  -0.180576346106E+04  energy without entropy=  -0.180576346106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5816: real time      0.5850
    FORCOR:  cpu time      0.1033: real time      0.1044
    FORHAR:  cpu time      0.0502: real time      0.0503
    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  =     -1805.76346106 eV

  energy  without entropy=    -1805.76346106  energy(sigma->0) =    -1805.76346106
 
 d Force =-0.4120890E-01[-0.115E+00, 0.327E-01]  d Energy =-0.4083487E-01-0.374E-03
 d Force = 0.7071922E+00[ 0.387E+00, 0.103E+01]  d Ewald  = 0.7074351E+00-0.243E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0745: 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     3.252680    1.300582
  FORCE total and by dimension   22.526747    2.658084
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.763461  see above
  kinetic energy EKIN   =        15.383012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  398.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.380449 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1884: real time      0.2225
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135965.76 KBytes
  max/ min on nodes  :       7046.52       4289.78

    ORTHCH:  cpu time      0.2257: real time      0.2272
     LOOP+:  cpu time      8.6229: real time      8.7431


--------------------------------------- Iteration    937(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8859: real time      2.9084
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0580: real time      0.0583
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0171: real time      3.0406

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3089561E-01  (-0.2113194E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0365774 magnetization 

  free energy =  -0.180573254673E+04  energy without entropy=  -0.180573254673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2507: real time      0.2523
  RMM-DIIS:  cpu time      1.1156: real time      1.1240
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0535: real time      0.0538
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5557: real time      1.5671

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1514734E-02  (-0.1580492E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0370731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7430
  0.7430

  free energy =  -0.180573406146E+04  energy without entropy=  -0.180573406146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2394: real time      0.2410
  RMM-DIIS:  cpu time      1.2975: real time      1.3067
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7187: real time      1.7306

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4031565E-03  (-0.4022280E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0373583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7243
  0.7243  0.7243

  free energy =  -0.180573446462E+04  energy without entropy=  -0.180573446462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2363: real time      0.2379
  RMM-DIIS:  cpu time      0.8341: real time      0.8401
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1992: real time      1.2076

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2894642E-04  (-0.3938398E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0373583 magnetization 

  free energy =  -0.180573449357E+04  energy without entropy=  -0.180573449357E+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      0.5900: real time      0.5935
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1805.73449357 eV

  energy  without entropy=    -1805.73449357  energy(sigma->0) =    -1805.73449357
 
 d Force =-0.2929265E-01[-0.104E+00, 0.452E-01]  d Energy =-0.2896750E-01-0.325E-03
 d Force = 0.8017644E+00[ 0.480E+00, 0.112E+01]  d Ewald  = 0.8019871E+00-0.223E-03


--------------------------------------------------------------------------------------------------------


    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     3.227781    1.302234
  FORCE total and by dimension   22.555353    2.724969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.734494  see above
  kinetic energy EKIN   =        15.353679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.380815 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1925: real time      0.2059
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135971.43 KBytes
  max/ min on nodes  :       7045.09       4292.74

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.8454: real time      8.9252


--------------------------------------- Iteration    938(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7641: real time      2.7839
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8880: real time      2.9088

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2071945E-01  (-0.2659460E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0376211 magnetization 

  free energy =  -0.180571374517E+04  energy without entropy=  -0.180571374517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      1.0213: real time      1.0289
    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      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4347: real time      1.4449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1668809E-02  (-0.1753321E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0385499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7376
  0.7376

  free energy =  -0.180571541398E+04  energy without entropy=  -0.180571541398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      1.2537: real time      1.2637
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6643: real time      1.6771

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4350099E-03  (-0.4366039E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0391444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614  0.6614

  free energy =  -0.180571584899E+04  energy without entropy=  -0.180571584899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8390: real time      0.8451
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1956: real time      1.2041

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2978667E-04  (-0.4362206E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0391444 magnetization 

  free energy =  -0.180571587877E+04  energy without entropy=  -0.180571587877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0723: real time      0.0727
    FORLOC:  cpu time      0.0572: real time      0.0574
    FORNL :  cpu time      0.5822: real time      0.5855
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1805.71587877 eV

  energy  without entropy=    -1805.71587877  energy(sigma->0) =    -1805.71587877
 
 d Force =-0.1886505E-01[-0.939E-01, 0.562E-01]  d Energy =-0.1861479E-01-0.250E-03
 d Force = 0.8816687E+00[ 0.558E+00, 0.121E+01]  d Ewald  = 0.8818789E+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     3.195405    1.303236
  FORCE total and by dimension   22.572715    2.724705
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.715879  see above
  kinetic energy EKIN   =        15.334754
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.381124 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1863: real time      0.2460
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.05 KBytes
  max/ min on nodes  :       7041.77       4295.76

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.5602: real time      8.6831


--------------------------------------- Iteration    939(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8000: real time      2.8196
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9219: real time      2.9423

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1250778E-01  (-0.2635562E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0390687 magnetization 

  free energy =  -0.180570334121E+04  energy without entropy=  -0.180570334121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2343: real time      0.2359
  RMM-DIIS:  cpu time      1.0307: real time      1.0381
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4462: real time      1.4563

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.2212238E-02  (-0.2266777E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0400343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5774
  0.5774

  free energy =  -0.180570555345E+04  energy without entropy=  -0.180570555345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.2137: real time      1.2230
    ORTHCH:  cpu time      0.0565: real time      0.0568
       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      1.6273: real time      1.6392

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.6310747E-03  (-0.6326146E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0404704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5820
  0.5820  0.5820

  free energy =  -0.180570618452E+04  energy without entropy=  -0.180570618452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2962: real time      0.2981
  RMM-DIIS:  cpu time      0.8861: real time      0.8927
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3114: real time      1.3208

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.4420043E-04  (-0.5521384E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0404704 magnetization 

  free energy =  -0.180570622872E+04  energy without entropy=  -0.180570622872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6159: real time      0.6194
    FORCOR:  cpu time      0.1040: real time      0.1047
    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  =     -1805.70622872 eV

  energy  without entropy=    -1805.70622872  energy(sigma->0) =    -1805.70622872
 
 d Force =-0.1005944E-01[-0.857E-01, 0.656E-01]  d Energy =-0.9650053E-02-0.409E-03
 d Force = 0.9438984E+00[ 0.617E+00, 0.127E+01]  d Ewald  = 0.9440911E+00-0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0891


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.160243    1.303338
  FORCE total and by dimension   22.574485    2.658969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.706229  see above
  kinetic energy EKIN   =        15.324619
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.381610 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1873: real time      0.2245
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135965.22 KBytes
  max/ min on nodes  :       7036.78       4297.56

    ORTHCH:  cpu time      0.2253: real time      0.2268
     LOOP+:  cpu time      8.6940: real time      8.7923


--------------------------------------- Iteration    940(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9068: real time      2.9302
       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      3.0342: real time      3.0585

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5312179E-02  (-0.3580614E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0403194 magnetization 

  free energy =  -0.180570087234E+04  energy without entropy=  -0.180570087234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2359: real time      0.2376
  RMM-DIIS:  cpu time      1.0381: real time      1.0456
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4565: real time      1.4668

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.2193314E-02  (-0.2283867E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0414513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4999
  0.4999

  free energy =  -0.180570306566E+04  energy without entropy=  -0.180570306566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.2460: real time      1.2552
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6611: real time      1.6729

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.6173349E-03  (-0.6214622E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0421083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417  0.6417

  free energy =  -0.180570368299E+04  energy without entropy=  -0.180570368299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      0.8867: real time      0.8932
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2485: real time      1.2574

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.2886087E-04  (-0.5991559E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0421083 magnetization 

  free energy =  -0.180570371185E+04  energy without entropy=  -0.180570371185E+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      0.6352: real time      0.6388
    FORCOR:  cpu time      0.1039: 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  =     -1805.70371185 eV

  energy  without entropy=    -1805.70371185  energy(sigma->0) =    -1805.70371185
 
 d Force =-0.2928557E-02[-0.791E-01, 0.732E-01]  d Energy =-0.2516870E-02-0.412E-03
 d Force = 0.9862541E+00[ 0.657E+00, 0.132E+01]  d Ewald  = 0.9864233E+00-0.169E-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     3.118584    1.302786
  FORCE total and by dimension   22.564916    2.530667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.703712  see above
  kinetic energy EKIN   =        15.321601
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.382111 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   399.803
 mean temperature <T/S>/<1/S>  :   399.803

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1937: real time      0.2330
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135968.14 KBytes
  max/ min on nodes  :       7033.25       4299.25

    ORTHCH:  cpu time      0.2255: real time      0.2272
     LOOP+:  cpu time      8.8006: real time      8.9076


--------------------------------------- Iteration    941(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0244: real time      0.0245
     EDDAV:  cpu time      2.8003: real time      2.8203
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9373: real time      2.9583

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4484507E-03  (-0.3614920E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0420892 magnetization 

  free energy =  -0.180570413144E+04  energy without entropy=  -0.180570413144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0204: real time      1.0277
    ORTHCH:  cpu time      0.0556: real time      0.0559
       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      1.4330: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1963808E-02  (-0.2076737E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0426927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5055
  0.5055

  free energy =  -0.180570609525E+04  energy without entropy=  -0.180570609525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2319
  RMM-DIIS:  cpu time      1.2017: real time      1.2105
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6118: real time      1.6241

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5347509E-03  (-0.5376332E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0429383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  0.7860  0.7860

  free energy =  -0.180570663000E+04  energy without entropy=  -0.180570663000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.9017: real time      0.9081
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2581: real time      1.2668

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.2493016E-04  (-0.5865222E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0429383 magnetization 

  free energy =  -0.180570665493E+04  energy without entropy=  -0.180570665493E+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      0.5895: real time      0.5929
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1805.70665493 eV

  energy  without entropy=    -1805.70665493  energy(sigma->0) =    -1805.70665493
 
 d Force = 0.2665465E-02[-0.738E-01, 0.791E-01]  d Energy = 0.2943078E-02-0.278E-03
 d Force = 0.1007122E+01[ 0.674E+00, 0.134E+01]  d Ewald  = 0.1007277E+01-0.155E-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     3.080039    1.301599
  FORCE total and by dimension   22.544349    2.487503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.706655  see above
  kinetic energy EKIN   =        15.324168
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.382486 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1936: real time      0.2004
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135979.76 KBytes
  max/ min on nodes  :       7033.55       4302.76

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.5911: real time      8.6599


--------------------------------------- Iteration    942(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8773: real time      2.8976
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0014: real time      3.0227

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4662292E-02  (-0.2626579E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0424563 magnetization 

  free energy =  -0.180571129229E+04  energy without entropy=  -0.180571129229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0660: real time      1.0795
    ORTHCH:  cpu time      0.0720: real time      0.0724
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4923: real time      1.5084

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1686613E-02  (-0.1797094E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0434403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  0.5971

  free energy =  -0.180571297891E+04  energy without entropy=  -0.180571297891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2355: real time      0.2372
  RMM-DIIS:  cpu time      1.2096: real time      1.2186
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6262: real time      1.6381

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4487287E-03  (-0.4509049E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0441297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7452
  0.7452  0.7452

  free energy =  -0.180571342763E+04  energy without entropy=  -0.180571342763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0899: real time      0.0904
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      0.8602: real time      0.8666
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2495: real time      1.2583

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.1955660E-04  (-0.4847535E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0441297 magnetization 

  free energy =  -0.180571344719E+04  energy without entropy=  -0.180571344719E+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      0.5871: real time      0.5909
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1805.71344719 eV

  energy  without entropy=    -1805.71344719  energy(sigma->0) =    -1805.71344719
 
 d Force = 0.6494372E-02[-0.706E-01, 0.836E-01]  d Energy = 0.6792261E-02-0.298E-03
 d Force = 0.1005662E+01[ 0.670E+00, 0.134E+01]  d Ewald  = 0.1005793E+01-0.130E-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     3.037015    1.299735
  FORCE total and by dimension   22.512076    2.473114
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.713447  see above
  kinetic energy EKIN   =        15.330556
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.382891 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1877: real time      0.2209
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135979.38 KBytes
  max/ min on nodes  :       7032.88       4305.38

    ORTHCH:  cpu time      0.2244: real time      0.2260
     LOOP+:  cpu time      8.7128: real time      8.8160


--------------------------------------- Iteration    943(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0585
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.0415: real time      3.0645
       DOS:  cpu time      0.0113: real time      0.0113
    CHARGE:  cpu time      0.0539: real time      0.0543
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1774: real time      3.2015

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6587014E-02  (-0.2308872E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0438028 magnetization 

  free energy =  -0.180572001465E+04  energy without entropy=  -0.180572001465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2421: real time      0.2437
  RMM-DIIS:  cpu time      1.0597: real time      1.0680
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4893: real time      1.5005

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1599366E-02  (-0.1660611E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0443949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013

  free energy =  -0.180572161401E+04  energy without entropy=  -0.180572161401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.2227: real time      1.2316
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6375: real time      1.6491

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4292407E-03  (-0.4299134E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0447487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6996
  0.6996  0.6996

  free energy =  -0.180572204325E+04  energy without entropy=  -0.180572204325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8422: real time      0.8486
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2005: real time      1.2092

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.3008207E-04  (-0.4195612E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0447487 magnetization 

  free energy =  -0.180572207334E+04  energy without entropy=  -0.180572207334E+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      0.5894: real time      0.5928
    FORCOR:  cpu time      0.1010: real time      0.1015
    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  =     -1805.72207334 eV

  energy  without entropy=    -1805.72207334  energy(sigma->0) =    -1805.72207334
 
 d Force = 0.8339979E-02[-0.692E-01, 0.859E-01]  d Energy = 0.8626146E-02-0.286E-03
 d Force = 0.9814423E+00[ 0.642E+00, 0.132E+01]  d Ewald  = 0.9815583E+00-0.116E-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     2.994459    1.297306
  FORCE total and by dimension   22.469998    2.459909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.722073  see above
  kinetic energy EKIN   =        15.338783
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.383290 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1931: real time      0.2009
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135969.90 KBytes
  max/ min on nodes  :       7031.45       4306.01

    ORTHCH:  cpu time      0.2257: real time      0.2271
     LOOP+:  cpu time      8.8595: real time      8.9338


--------------------------------------- Iteration    944(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8484: real time      2.8716
       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      2.9718: real time      2.9959

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6246025E-02  (-0.2640336E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0444951 magnetization 

  free energy =  -0.180572828928E+04  energy without entropy=  -0.180572828928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0649: 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      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4790: real time      1.4890

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1963213E-02  (-0.2067977E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0453131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  0.8087

  free energy =  -0.180573025249E+04  energy without entropy=  -0.180573025249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2330: real time      0.2353
  RMM-DIIS:  cpu time      1.2111: real time      1.2209
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6254: real time      1.6387

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5654937E-03  (-0.5631317E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0457223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7306
  0.7306  0.7306

  free energy =  -0.180573081799E+04  energy without entropy=  -0.180573081799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0848
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8631: real time      0.8698
    ORTHCH:  cpu time      0.0589: real time      0.0593
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2274: real time      1.2562

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3752318E-04  (-0.5121266E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0457223 magnetization 

  free energy =  -0.180573085551E+04  energy without entropy=  -0.180573085551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5820: real time      0.5855
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1805.73085551 eV

  energy  without entropy=    -1805.73085551  energy(sigma->0) =    -1805.73085551
 
 d Force = 0.8456654E-02[-0.695E-01, 0.864E-01]  d Energy = 0.8782173E-02-0.326E-03
 d Force = 0.9347053E+00[ 0.592E+00, 0.128E+01]  d Ewald  = 0.9348059E+00-0.101E-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     2.959770    1.294588
  FORCE total and by dimension   22.422916    2.450909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.730856  see above
  kinetic energy EKIN   =        15.347128
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.383727 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1944: real time      0.2006
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135966.91 KBytes
  max/ min on nodes  :       7027.51       4310.60

    ORTHCH:  cpu time      0.2262: real time      0.2276
     LOOP+:  cpu time      8.6514: real time      8.7442


--------------------------------------- Iteration    945(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7322: real time      2.7521
       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      2.8553: real time      2.8761

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4842236E-02  (-0.3299284E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0454524 magnetization 

  free energy =  -0.180573566022E+04  energy without entropy=  -0.180573566022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2320: real time      0.2338
  RMM-DIIS:  cpu time      1.0585: real time      1.0674
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4721: real time      1.4840

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1942091E-02  (-0.2009271E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0459741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  0.6566

  free energy =  -0.180573760231E+04  energy without entropy=  -0.180573760231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2541: real time      1.2629
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6653: real time      1.6766

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4875740E-03  (-0.4870289E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0461823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5919
  0.5919  0.5919

  free energy =  -0.180573808989E+04  energy without entropy=  -0.180573808989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   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      0.2339
  RMM-DIIS:  cpu time      0.8693: real time      0.8757
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2293: real time      1.2380

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.4026351E-04  (-0.5151072E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0461823 magnetization 

  free energy =  -0.180573813015E+04  energy without entropy=  -0.180573813015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0496
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6230: real time      0.6265
    FORCOR:  cpu time      0.1125: real time      0.1128
    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  =     -1805.73813015 eV

  energy  without entropy=    -1805.73813015  energy(sigma->0) =    -1805.73813015
 
 d Force = 0.6938637E-02[-0.714E-01, 0.852E-01]  d Energy = 0.7274642E-02-0.336E-03
 d Force = 0.8661941E+00[ 0.520E+00, 0.121E+01]  d Ewald  = 0.8662839E+00-0.899E-04


--------------------------------------------------------------------------------------------------------


    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     2.925627    1.291605
  FORCE total and by dimension   22.371263    2.444341
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.738130  see above
  kinetic energy EKIN   =        15.353958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.384172 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1953: real time      0.2024
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135966.79 KBytes
  max/ min on nodes  :       7024.45       4310.70

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.6187: real time      8.6942


--------------------------------------- Iteration    946(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.7077: real time      2.7275
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8326: real time      2.8533

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1784283E-02  (-0.2816619E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0457147 magnetization 

  free energy =  -0.180573987417E+04  energy without entropy=  -0.180573987417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2305: real time      0.2322
  RMM-DIIS:  cpu time      1.0238: real time      1.0316
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4350: real time      1.4456

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1923785E-02  (-0.1986352E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0464594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4882
  0.4882

  free energy =  -0.180574179796E+04  energy without entropy=  -0.180574179796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.2478: real time      1.2604
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6594: real time      1.6745

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5465714E-03  (-0.5478027E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0469024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  0.6076  0.6076

  free energy =  -0.180574234453E+04  energy without entropy=  -0.180574234453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      0.9207: real time      0.9279
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2799: real time      1.2895

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3159716E-04  (-0.5161653E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0469024 magnetization 

  free energy =  -0.180574237612E+04  energy without entropy=  -0.180574237612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5871: real time      0.5912
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1805.74237612 eV

  energy  without entropy=    -1805.74237612  energy(sigma->0) =    -1805.74237612
 
 d Force = 0.3906026E-02[-0.747E-01, 0.825E-01]  d Energy = 0.4245973E-02-0.340E-03
 d Force = 0.7774495E+00[ 0.429E+00, 0.113E+01]  d Ewald  = 0.7775206E+00-0.711E-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     2.890678    1.288588
  FORCE total and by dimension   22.318999    2.487359
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.742376  see above
  kinetic energy EKIN   =        15.357763
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.384613 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1941: real time      0.2014
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135950.20 KBytes
  max/ min on nodes  :       7024.10       4312.45

    ORTHCH:  cpu time      0.2459: real time      0.2478
     LOOP+:  cpu time      8.5764: real time      8.6513


--------------------------------------- Iteration    947(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0632: real time      0.0638
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.9547: real time      2.9778
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0536: real time      0.0540
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0870: real time      3.1112

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2663490E-02  (-0.3662652E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0464085 magnetization 

  free energy =  -0.180573968104E+04  energy without entropy=  -0.180573968104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2401: real time      0.2417
  RMM-DIIS:  cpu time      1.0612: real time      1.0686
    ORTHCH:  cpu time      0.0575: real time      0.0578
       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      1.4848: real time      1.4950

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2025704E-02  (-0.2154803E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0469383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5554
  0.5554

  free energy =  -0.180574170674E+04  energy without entropy=  -0.180574170674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2166: real time      1.2254
    ORTHCH:  cpu time      0.0572: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6280: real time      1.6395

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.5438590E-03  (-0.5462187E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0471960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  0.7777  0.7777

  free energy =  -0.180574225060E+04  energy without entropy=  -0.180574225060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2631: real time      0.2650
  RMM-DIIS:  cpu time      0.9174: real time      0.9243
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3082: real time      1.3178

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.1837104E-04  (-0.6048834E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0471960 magnetization 

  free energy =  -0.180574226897E+04  energy without entropy=  -0.180574226897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0540: real time      0.0542
    FORNL :  cpu time      0.6387: real time      0.6461
    FORCOR:  cpu time      0.1011: real time      0.1017
    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  =     -1805.74226897 eV

  energy  without entropy=    -1805.74226897  energy(sigma->0) =    -1805.74226897
 
 d Force =-0.4150253E-03[-0.792E-01, 0.784E-01]  d Energy =-0.1071526E-03-0.308E-03
 d Force = 0.6707108E+00[ 0.320E+00, 0.102E+01]  d Ewald  = 0.6707640E+00-0.533E-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     2.858863    1.285528
  FORCE total and by dimension   22.266006    2.535685
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.742269  see above
  kinetic energy EKIN   =        15.357259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.385010 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1863: real time      0.2212
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135951.26 KBytes
  max/ min on nodes  :       7022.72       4313.86

    ORTHCH:  cpu time      0.2255: real time      0.2269
     LOOP+:  cpu time      8.9188: real time      9.0240


--------------------------------------- Iteration    948(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7641: real time      2.7842
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8881: real time      2.9091

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7833074E-02  (-0.2451590E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0468450 magnetization 

  free energy =  -0.180573441753E+04  energy without entropy=  -0.180573441753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2326: real time      0.2342
  RMM-DIIS:  cpu time      1.0252: real time      1.0322
    ORTHCH:  cpu time      0.0566: real time      0.0570
       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      1.4385: real time      1.4482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1801060E-02  (-0.1884741E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0475748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5218
  0.5218

  free energy =  -0.180573621859E+04  energy without entropy=  -0.180573621859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0615
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.2089: real time      1.2173
    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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6225: real time      1.6338

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4932365E-03  (-0.4966843E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0480724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924  0.6924

  free energy =  -0.180573671182E+04  energy without entropy=  -0.180573671182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2328: real time      0.2344
  RMM-DIIS:  cpu time      0.8715: real time      0.8779
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2318: real time      1.2405

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2282707E-04  (-0.5212667E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0480724 magnetization 

  free energy =  -0.180573673465E+04  energy without entropy=  -0.180573673465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5923: real time      0.6124
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1805.73673465 eV

  energy  without entropy=    -1805.73673465  energy(sigma->0) =    -1805.73673465
 
 d Force =-0.5871611E-02[-0.849E-01, 0.731E-01]  d Energy =-0.5534321E-02-0.337E-03
 d Force = 0.5489244E+00[ 0.197E+00, 0.901E+00]  d Ewald  = 0.5489622E+00-0.378E-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     2.961404    1.282876
  FORCE total and by dimension   22.220058    2.564537
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.736735  see above
  kinetic energy EKIN   =        15.351324
  kin. lattice  EKIN_LAT=         0.000000  (temperature  397.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.385411 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1944: real time      0.2010
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135948.32 KBytes
  max/ min on nodes  :       7020.32       4315.46

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.5364: real time      8.6202


--------------------------------------- Iteration    949(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8666: real time      2.8868
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0665: real time      0.0668
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.0091: real time      3.0302

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1408649E-01  (-0.2514785E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0483173 magnetization 

  free energy =  -0.180572262533E+04  energy without entropy=  -0.180572262533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0210: real time      1.0279
    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      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4348: real time      1.4443

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1803569E-02  (-0.1899418E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0483787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6334
  0.6334

  free energy =  -0.180572442890E+04  energy without entropy=  -0.180572442890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.2047: real time      1.2133
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6167: real time      1.6279

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5037159E-03  (-0.5051421E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0483107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6615
  0.6615  0.6615

  free energy =  -0.180572493262E+04  energy without entropy=  -0.180572493262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0838
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      0.8694: real time      0.8757
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2516: real time      1.2604

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2558173E-04  (-0.4936022E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0483107 magnetization 

  free energy =  -0.180572495820E+04  energy without entropy=  -0.180572495820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5906: real time      0.5976
    FORCOR:  cpu time      0.0996: real time      0.1009
    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  =     -1805.72495820 eV

  energy  without entropy=    -1805.72495820  energy(sigma->0) =    -1805.72495820
 
 d Force =-0.1208438E-01[-0.911E-01, 0.670E-01]  d Energy =-0.1177645E-01-0.308E-03
 d Force = 0.4158373E+00[ 0.638E-01, 0.768E+00]  d Ewald  = 0.4158584E+00-0.211E-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     3.040202    1.280808
  FORCE total and by dimension   22.184250    2.578733
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.724958  see above
  kinetic energy EKIN   =        15.339207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.385751 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2242: real time      0.2573
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135949.59 KBytes
  max/ min on nodes  :       7021.46       4317.50

    ORTHCH:  cpu time      0.2670: real time      0.2683
     LOOP+:  cpu time      8.7380: real time      8.8360


--------------------------------------- Iteration    950(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8816: real time      2.9030
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0058: real time      3.0280

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2011968E-01  (-0.2273242E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0483225 magnetization 

  free energy =  -0.180570481294E+04  energy without entropy=  -0.180570481294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2365: real time      0.2380
  RMM-DIIS:  cpu time      1.0160: real time      1.0237
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4337: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1564873E-02  (-0.1671197E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0487977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7364
  0.7364

  free energy =  -0.180570637781E+04  energy without entropy=  -0.180570637781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.2060: real time      1.2150
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6223: real time      1.6339

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4275060E-03  (-0.4286184E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0491279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  0.6366  0.6366

  free energy =  -0.180570680532E+04  energy without entropy=  -0.180570680532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2329
  RMM-DIIS:  cpu time      0.8423: real time      0.8488
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2017: real time      1.2104

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2835346E-04  (-0.4415943E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0491279 magnetization 

  free energy =  -0.180570683367E+04  energy without entropy=  -0.180570683367E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5812: real time      0.5846
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1805.70683367 eV

  energy  without entropy=    -1805.70683367  energy(sigma->0) =    -1805.70683367
 
 d Force =-0.1841585E-01[-0.973E-01, 0.605E-01]  d Energy =-0.1812453E-01-0.291E-03
 d Force = 0.2759818E+00[-0.756E-01, 0.628E+00]  d Ewald  = 0.2759886E+00-0.678E-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     3.060266    1.279377
  FORCE total and by dimension   22.159468    2.573503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.706834  see above
  kinetic energy EKIN   =        15.320798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.386035 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   396.960
 mean temperature <T/S>/<1/S>  :   396.960

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1971: real time      0.2105
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.31 KBytes
  max/ min on nodes  :       7021.80       4319.98

    ORTHCH:  cpu time      0.2267: real time      0.2281
     LOOP+:  cpu time      8.6094: real time      8.6857


--------------------------------------- Iteration    951(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.0565: real time      3.0788
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0562: real time      0.0565
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.1889: real time      3.2121

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2580384E-01  (-0.1764617E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0495052 magnetization 

  free energy =  -0.180568100148E+04  energy without entropy=  -0.180568100148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2429: real time      0.2445
  RMM-DIIS:  cpu time      1.0594: real time      1.0666
    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      0.0538
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4889: real time      1.4988

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1512982E-02  (-0.1629368E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0493710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6930
  0.6930

  free energy =  -0.180568251446E+04  energy without entropy=  -0.180568251446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2373: real time      0.2389
  RMM-DIIS:  cpu time      1.2326: real time      1.2419
    ORTHCH:  cpu time      0.0568: real time      0.0571
       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      1.6530: real time      1.6650

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4141621E-03  (-0.4228061E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0492958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  0.6023  0.6023

  free energy =  -0.180568292863E+04  energy without entropy=  -0.180568292863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0932
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8306: real time      0.8365
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1904: real time      1.2300

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.2051565E-04  (-0.4075752E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0492958 magnetization 

  free energy =  -0.180568294914E+04  energy without entropy=  -0.180568294914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5906: real time      0.5938
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1805.68294914 eV

  energy  without entropy=    -1805.68294914  energy(sigma->0) =    -1805.68294914
 
 d Force =-0.2416170E-01[-0.103E+00, 0.543E-01]  d Energy =-0.2388453E-01-0.277E-03
 d Force = 0.1342498E+00[-0.216E+00, 0.484E+00]  d Ewald  = 0.1342261E+00 0.237E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     3.024358    1.278816
  FORCE total and by dimension   22.149748    2.553043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.682949  see above
  kinetic energy EKIN   =        15.296685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.386264 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1942: real time      0.2028
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135937.58 KBytes
  max/ min on nodes  :       7019.07       4322.55

    ORTHCH:  cpu time      0.2275: real time      0.2288
     LOOP+:  cpu time      8.8791: real time      8.9828


--------------------------------------- Iteration    952(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9060: real time      2.9315
       DOS:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0338: real time      3.0602

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3036558E-01  (-0.2258628E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0494059 magnetization 

  free energy =  -0.180565256304E+04  energy without entropy=  -0.180565256304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      1.0497: real time      1.0567
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4633: real time      1.4729

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1614297E-02  (-0.1745458E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0497659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.180565417734E+04  energy without entropy=  -0.180565417734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2346: real time      0.2360
  RMM-DIIS:  cpu time      1.2154: real time      1.2239
    ORTHCH:  cpu time      0.0569: real time      0.0572
       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      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6297: real time      1.6430

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4215664E-03  (-0.4311116E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0501236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7022
  0.7022  0.7022

  free energy =  -0.180565459891E+04  energy without entropy=  -0.180565459891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0796
    SETDIJ:  cpu time      0.0213: real time      0.0214
    EDDIAG:  cpu time      0.2637: real time      0.2653
  RMM-DIIS:  cpu time      0.8477: real time      0.8538
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2655: real time      1.2781

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.1240237E-04  (-0.4547257E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0501236 magnetization 

  free energy =  -0.180565461131E+04  energy without entropy=  -0.180565461131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1805.65461131 eV

  energy  without entropy=    -1805.65461131  energy(sigma->0) =    -1805.65461131
 
 d Force =-0.2864767E-01[-0.107E+00, 0.493E-01]  d Energy =-0.2833783E-01-0.310E-03
 d Force =-0.4064064E-02[-0.351E+00, 0.343E+00]  d Ewald  =-0.4108131E-02 0.441E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     2.935339    1.278958
  FORCE total and by dimension   22.152210    2.540549
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.654611  see above
  kinetic energy EKIN   =        15.268127
  kin. lattice  EKIN_LAT=         0.000000  (temperature  395.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.386484 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1939: real time      0.2025
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135936.27 KBytes
  max/ min on nodes  :       7019.63       4321.00

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      8.7397: real time      8.8248


--------------------------------------- Iteration    953(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7491: real time      2.7696
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8723: real time      2.8938

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3301635E-01  (-0.2599438E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0504858 magnetization 

  free energy =  -0.180562158256E+04  energy without entropy=  -0.180562158256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2683: real time      0.2700
  RMM-DIIS:  cpu time      1.0174: real time      1.0244
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4664: real time      1.4761

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1746084E-02  (-0.1909268E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0501954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6159
  0.6159

  free energy =  -0.180562332864E+04  energy without entropy=  -0.180562332864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2483: real time      1.2572
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6593: real time      1.6709

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4363007E-03  (-0.4487912E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0500823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7283
  0.7283  0.7283

  free energy =  -0.180562376494E+04  energy without entropy=  -0.180562376494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2401: real time      0.2416
  RMM-DIIS:  cpu time      0.8669: real time      0.8733
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2343: real time      1.2430

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3200126E-05  (-0.5073292E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0500823 magnetization 

  free energy =  -0.180562376814E+04  energy without entropy=  -0.180562376814E+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      0.5906: real time      0.5939
    FORCOR:  cpu time      0.0996: real time      0.1037
    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  =     -1805.62376814 eV

  energy  without entropy=    -1805.62376814  energy(sigma->0) =    -1805.62376814
 
 d Force =-0.3115851E-01[-0.108E+00, 0.461E-01]  d Energy =-0.3084317E-01-0.315E-03
 d Force =-0.1337406E+00[-0.477E+00, 0.210E+00]  d Ewald  =-0.1338096E+00 0.691E-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     2.866018    1.279797
  FORCE total and by dimension   22.166740    2.487603
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.623768  see above
  kinetic energy EKIN   =        15.237096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.386672 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1861: real time      0.2200
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135932.18 KBytes
  max/ min on nodes  :       7018.23       4322.12

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.5790: real time      8.6792


--------------------------------------- Iteration    954(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time      2.8707: real time      2.8909
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9918: real time      3.0128

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3287859E-01  (-0.1870336E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0498251 magnetization 

  free energy =  -0.180559088635E+04  energy without entropy=  -0.180559088635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2352: real time      0.2368
  RMM-DIIS:  cpu time      1.0169: real time      1.0243
    ORTHCH:  cpu time      0.0569: 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      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4432

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1547954E-02  (-0.1723689E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0504251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6205
  0.6205

  free energy =  -0.180559243431E+04  energy without entropy=  -0.180559243431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.3250: real time      1.3356
    ORTHCH:  cpu time      0.0656: real time      0.0661
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0601: real time      0.0605
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7543: real time      1.7679

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4386433E-03  (-0.4536706E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0509012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  0.7703  0.7703

  free energy =  -0.180559287295E+04  energy without entropy=  -0.180559287295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2614: real time      0.2633
  RMM-DIIS:  cpu time      0.9507: real time      0.9574
    ORTHCH:  cpu time      0.0596: real time      0.0600
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3476: real time      1.3571

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) : 0.5313268E-06  (-0.4931909E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0509012 magnetization 

  free energy =  -0.180559287242E+04  energy without entropy=  -0.180559287242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0563: real time      0.0566
    FORLOC:  cpu time      0.0411: real time      0.0412
    FORNL :  cpu time      0.6148: real time      0.6183
    FORCOR:  cpu time      0.1045: real time      0.1049
    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  =     -1805.59287242 eV

  energy  without entropy=    -1805.59287242  energy(sigma->0) =    -1805.59287242
 
 d Force =-0.3116180E-01[-0.108E+00, 0.453E-01]  d Energy =-0.3089572E-01-0.266E-03
 d Force =-0.2499025E+00[-0.589E+00, 0.894E-01]  d Ewald  =-0.2499994E+00 0.968E-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     2.862190    1.281145
  FORCE total and by dimension   22.190084    2.470778
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.592872  see above
  kinetic energy EKIN   =        15.206094
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.386778 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1989: real time      0.2060
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135937.70 KBytes
  max/ min on nodes  :       7016.98       4323.39

    ORTHCH:  cpu time      0.2347: real time      0.2361
     LOOP+:  cpu time      8.9375: real time      9.0098


--------------------------------------- Iteration    955(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.7841: real time      2.8044
       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      2.9115: real time      2.9327

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2971131E-01  (-0.2264719E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0514850 magnetization 

  free energy =  -0.180556316164E+04  energy without entropy=  -0.180556316164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.0214: real time      1.0285
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4456

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1567316E-02  (-0.1746216E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0509875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6847
  0.6847

  free energy =  -0.180556472896E+04  energy without entropy=  -0.180556472896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.2336: real time      1.2423
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6472: real time      1.6586

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4276042E-03  (-0.4361180E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0506775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7209
  0.7209  0.7209

  free energy =  -0.180556515656E+04  energy without entropy=  -0.180556515656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      0.8597: real time      0.8658
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2185: real time      1.2270

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.6046044E-05  (-0.4741461E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0506775 magnetization 

  free energy =  -0.180556516261E+04  energy without entropy=  -0.180556516261E+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      0.5912: real time      0.5944
    FORCOR:  cpu time      0.0998: real time      0.1002
    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  =     -1805.56516261 eV

  energy  without entropy=    -1805.56516261  energy(sigma->0) =    -1805.56516261
 
 d Force =-0.2799013E-01[-0.103E+00, 0.474E-01]  d Energy =-0.2770981E-01-0.280E-03
 d Force =-0.3484095E+00[-0.683E+00,-0.142E-01]  d Ewald  =-0.3485340E+00 0.124E-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     2.833970    1.282810
  FORCE total and by dimension   22.218928    2.477298
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.565163  see above
  kinetic energy EKIN   =        15.178282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.386880 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1885: real time      0.2317
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135928.59 KBytes
  max/ min on nodes  :       7016.42       4323.27

    ORTHCH:  cpu time      0.2244: real time      0.2261
     LOOP+:  cpu time      8.5606: real time      8.6660


--------------------------------------- Iteration    956(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8354: real time      2.8552
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9584: real time      2.9790

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2304610E-01  (-0.2416334E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0504855 magnetization 

  free energy =  -0.180554211047E+04  energy without entropy=  -0.180554211047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0196: real time      1.0268
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4319: real time      1.4417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1619896E-02  (-0.1752522E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0507896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.6922

  free energy =  -0.180554373036E+04  energy without entropy=  -0.180554373036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0803
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.2098: real time      1.2257
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6398: real time      1.6583

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4194027E-03  (-0.4254627E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0510692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6604
  0.6604  0.6604

  free energy =  -0.180554414977E+04  energy without entropy=  -0.180554414977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2322
  RMM-DIIS:  cpu time      0.8964: real time      0.9024
    ORTHCH:  cpu time      0.0559: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2540: real time      1.2630

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.1906551E-04  (-0.4549618E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0510692 magnetization 

  free energy =  -0.180554416883E+04  energy without entropy=  -0.180554416883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5822: real time      0.5856
    FORCOR:  cpu time      0.1020: 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  =     -1805.54416883 eV

  energy  without entropy=    -1805.54416883  energy(sigma->0) =    -1805.54416883
 
 d Force =-0.2129267E-01[-0.957E-01, 0.531E-01]  d Energy =-0.2099378E-01-0.299E-03
 d Force =-0.4261137E+00[-0.755E+00,-0.972E-01]  d Ewald  =-0.4262611E+00 0.147E-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     2.783801    1.284615
  FORCE total and by dimension   22.250180    2.482465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.544169  see above
  kinetic energy EKIN   =        15.157175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.386994 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1978: real time      0.2337
    FEWALD:  cpu time      0.0095: real time      0.0095

 real space projection operators:
  total allocation   :     135921.21 KBytes
  max/ min on nodes  :       7014.88       4324.41

    ORTHCH:  cpu time      0.2496: real time      0.2511
     LOOP+:  cpu time      8.6596: real time      8.7635


--------------------------------------- Iteration    957(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7642: real time      2.7864
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8881: real time      2.9113

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1333541E-01  (-0.2220948E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0509936 magnetization 

  free energy =  -0.180553081436E+04  energy without entropy=  -0.180553081436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2321: real time      0.2341
  RMM-DIIS:  cpu time      1.0163: real time      1.0238
    ORTHCH:  cpu time      0.0562: real time      0.0565
       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      1.4299: real time      1.4406

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1842889E-02  (-0.2018917E-02)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0506431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867

  free energy =  -0.180553265725E+04  energy without entropy=  -0.180553265725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      1.2817: real time      1.2922
    ORTHCH:  cpu time      0.0599: real time      0.0602
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0635: real time      0.0639
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7106: real time      1.7241

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5243680E-03  (-0.5349692E-03)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0504524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.6293  0.6293

  free energy =  -0.180553318161E+04  energy without entropy=  -0.180553318161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0627
    SETDIJ:  cpu time      0.0136: real time      0.0137
    EDDIAG:  cpu time      0.2592: real time      0.2610
  RMM-DIIS:  cpu time      0.9376: real time      0.9447
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.3328: real time      1.3426

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.1804340E-04  (-0.5029196E-04)
 number of electron    1199.9999954 magnetization 
 augmentation part      -32.0504524 magnetization 

  free energy =  -0.180553319966E+04  energy without entropy=  -0.180553319966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0585: real time      0.0588
    FORLOC:  cpu time      0.0426: real time      0.0428
    FORNL :  cpu time      0.6368: real time      0.6405
    FORCOR:  cpu time      0.1051: real time      0.1077
    FORHAR:  cpu time      0.0540: 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  =     -1805.53319966 eV

  energy  without entropy=    -1805.53319966  energy(sigma->0) =    -1805.53319966
 
 d Force =-0.1123384E-01[-0.847E-01, 0.622E-01]  d Energy =-0.1096917E-01-0.265E-03
 d Force =-0.4812118E+00[-0.805E+00,-0.158E+00]  d Ewald  =-0.4813744E+00 0.163E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0896


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.714234    1.286021
  FORCE total and by dimension   22.274532    2.485715
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.533200  see above
  kinetic energy EKIN   =        15.146112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.387088 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2045: real time      0.2604
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135934.15 KBytes
  max/ min on nodes  :       7014.84       4329.39

    ORTHCH:  cpu time      0.2352: real time      0.2366
     LOOP+:  cpu time      8.8182: real time      8.9457


--------------------------------------- Iteration    958(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0618
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8983: real time      2.9197
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0241: real time      3.0465

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1262467E-03  (-0.2664776E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0498133 magnetization 

  free energy =  -0.180553330786E+04  energy without entropy=  -0.180553330786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2320: real time      0.2339
  RMM-DIIS:  cpu time      1.1168: real time      1.1268
    ORTHCH:  cpu time      0.0616: real time      0.0620
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0603: real time      0.0610
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5448: real time      1.5582

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1755987E-02  (-0.1974273E-02)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0501069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6877
  0.6877

  free energy =  -0.180553506385E+04  energy without entropy=  -0.180553506385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0644: real time      0.0667
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2625: real time      0.2647
  RMM-DIIS:  cpu time      1.3429: real time      1.3553
    ORTHCH:  cpu time      0.0620: real time      0.0624
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0641: real time      0.0647
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8109: real time      1.8289

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4881339E-03  (-0.4996286E-03)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0503915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  0.7453  0.7453

  free energy =  -0.180553555198E+04  energy without entropy=  -0.180553555198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0636
    SETDIJ:  cpu time      0.0131: real time      0.0132
    EDDIAG:  cpu time      0.2628: real time      0.2645
  RMM-DIIS:  cpu time      0.9609: real time      0.9690
    ORTHCH:  cpu time      0.0610: real time      0.0616
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3620: real time      1.3732

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.9088093E-05  (-0.5419971E-04)
 number of electron    1199.9999951 magnetization 
 augmentation part      -32.0503915 magnetization 

  free energy =  -0.180553556107E+04  energy without entropy=  -0.180553556107E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0603: real time      0.0607
    FORLOC:  cpu time      0.0446: real time      0.0447
    FORNL :  cpu time      0.6708: real time      0.6757
    FORCOR:  cpu time      0.1135: real time      0.1143
    FORHAR:  cpu time      0.0578: real time      0.0580
    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  =     -1805.53556107 eV

  energy  without entropy=    -1805.53556107  energy(sigma->0) =    -1805.53556107
 
 d Force = 0.2147237E-02[-0.703E-01, 0.746E-01]  d Energy = 0.2361413E-02-0.214E-03
 d Force =-0.5134227E+00[-0.832E+00,-0.194E+00]  d Ewald  =-0.5135986E+00 0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0816: 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     2.688833    1.286827
  FORCE total and by dimension   22.288503    2.486369
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.535561  see above
  kinetic energy EKIN   =        15.148400
  kin. lattice  EKIN_LAT=         0.000000  (temperature  391.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.387161 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2119: real time      0.2209
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135940.14 KBytes
  max/ min on nodes  :       7014.33       4328.10

    ORTHCH:  cpu time      0.2541: real time      0.2560
     LOOP+:  cpu time      9.2704: real time      9.3583


--------------------------------------- Iteration    959(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0623: real time      0.0632
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time      3.2073: real time      3.2360
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0615: real time      0.0619
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.3467: real time      3.3767

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1675705E-01  (-0.2401906E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0500307 magnetization 

  free energy =  -0.180555230904E+04  energy without entropy=  -0.180555230904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0648
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2653: real time      0.2671
  RMM-DIIS:  cpu time      1.1134: real time      1.1222
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0571: real time      0.0574
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5743: real time      1.5864

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1562268E-02  (-0.1809094E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0495284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929

  free energy =  -0.180555387130E+04  energy without entropy=  -0.180555387130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0935
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2488: real time      0.2510
  RMM-DIIS:  cpu time      1.2596: real time      1.2697
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0534: real time      0.0538
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7233: real time      1.7417

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4274543E-03  (-0.4393915E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0491877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  0.7818  0.7818

  free energy =  -0.180555429876E+04  energy without entropy=  -0.180555429876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2392: real time      0.2410
  RMM-DIIS:  cpu time      0.9026: real time      0.9100
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2717: real time      1.2817

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) : 0.2272689E-05  (-0.5101056E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0491877 magnetization 

  free energy =  -0.180555429649E+04  energy without entropy=  -0.180555429649E+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      0.5893: real time      0.5930
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1805.55429649 eV

  energy  without entropy=    -1805.55429649  energy(sigma->0) =    -1805.55429649
 
 d Force = 0.1849071E-01[-0.532E-01, 0.901E-01]  d Energy = 0.1873542E-01-0.245E-03
 d Force =-0.5241742E+00[-0.839E+00,-0.209E+00]  d Ewald  =-0.5243425E+00 0.168E-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     2.666861    1.286837
  FORCE total and by dimension   22.288671    2.481148
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.554296  see above
  kinetic energy EKIN   =        15.166986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  392.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.387310 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1939: real time      0.2013
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135930.68 KBytes
  max/ min on nodes  :       7013.42       4324.68

    ORTHCH:  cpu time      0.2279: real time      0.2294
     LOOP+:  cpu time      9.2736: real time      9.3638


--------------------------------------- Iteration    960(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8968: real time      3.0328
       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      3.0209: real time      3.1579

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3492093E-01  (-0.2442035E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0476186 magnetization 

  free energy =  -0.180558921968E+04  energy without entropy=  -0.180558921968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2455: real time      0.2471
  RMM-DIIS:  cpu time      1.0272: real time      1.0345
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4537: real time      1.4637

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1613512E-02  (-0.1794885E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0479974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693

  free energy =  -0.180559083320E+04  energy without entropy=  -0.180559083320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      1.2061: real time      1.2157
    ORTHCH:  cpu time      0.0594: real time      0.0636
       DOS:  cpu time      0.0003: real time      0.0308
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6220: real time      1.6695

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4326769E-03  (-0.4400688E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0483426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  0.7432  0.7432

  free energy =  -0.180559126587E+04  energy without entropy=  -0.180559126587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      0.8740: real time      0.8808
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2362: real time      1.2455

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.8477684E-05  (-0.4914797E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0483426 magnetization 

  free energy =  -0.180559127435E+04  energy without entropy=  -0.180559127435E+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      0.5832: real time      0.5866
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1805.59127435 eV

  energy  without entropy=    -1805.59127435  energy(sigma->0) =    -1805.59127435
 
 d Force = 0.3678846E-01[-0.345E-01, 0.108E+00]  d Energy = 0.3697787E-01-0.189E-03
 d Force =-0.5162121E+00[-0.829E+00,-0.204E+00]  d Ewald  =-0.5163805E+00 0.168E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.645173    1.285592
  FORCE total and by dimension   22.267100    2.476674
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.591274  see above
  kinetic energy EKIN   =        15.203810
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.387464 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   393.306
 mean temperature <T/S>/<1/S>  :   393.306

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.2130: real time      0.2290
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135928.40 KBytes
  max/ min on nodes  :       7010.82       4323.45

    ORTHCH:  cpu time      0.2265: real time      0.2279
     LOOP+:  cpu time      8.7150: real time      8.9492


--------------------------------------- Iteration    961(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8377: real time      2.8604
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0552: real time      0.0555
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9654: real time      2.9891

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5373282E-01  (-0.2743699E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0463580 magnetization 

  free energy =  -0.180564499869E+04  energy without entropy=  -0.180564499869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0892
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2480: real time      0.2496
  RMM-DIIS:  cpu time      1.0560: real time      1.0636
    ORTHCH:  cpu time      0.0576: real time      0.0579
       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      1.5176: real time      1.5281

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1993845E-02  (-0.2177468E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0464204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.180564699254E+04  energy without entropy=  -0.180564699254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2384: real time      0.2399
  RMM-DIIS:  cpu time      1.2293: real time      1.2388
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6483: real time      1.6605

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5897226E-03  (-0.5957157E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0463732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7253
  0.7253  0.7253

  free energy =  -0.180564758226E+04  energy without entropy=  -0.180564758226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2364: real time      0.2380
  RMM-DIIS:  cpu time      0.8936: real time      0.9000
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2585: real time      1.2673

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.1891080E-04  (-0.5819436E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0463732 magnetization 

  free energy =  -0.180564760117E+04  energy without entropy=  -0.180564760117E+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      0.5830: real time      0.5922
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1805.64760117 eV

  energy  without entropy=    -1805.64760117  energy(sigma->0) =    -1805.64760117
 
 d Force = 0.5607325E-01[-0.149E-01, 0.127E+00]  d Energy = 0.5632682E-01-0.254E-03
 d Force =-0.4937253E+00[-0.805E+00,-0.182E+00]  d Ewald  =-0.4938864E+00 0.161E-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     2.621503    1.283192
  FORCE total and by dimension   22.225543    2.497599
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.647601  see above
  kinetic energy EKIN   =        15.259850
  kin. lattice  EKIN_LAT=         0.000000  (temperature  394.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.387751 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1883: real time      0.2256
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135944.83 KBytes
  max/ min on nodes  :       7011.02       4323.76

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      8.7322: real time      8.8414


--------------------------------------- Iteration    962(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7386: real time      2.7579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8626: real time      2.8827

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7301112E-01  (-0.4744364E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0437477 magnetization 

  free energy =  -0.180572059338E+04  energy without entropy=  -0.180572059338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2637: real time      0.2661
  RMM-DIIS:  cpu time      1.0607: real time      1.0692
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5059: real time      1.5180

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2067571E-02  (-0.2245482E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0442912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6937
  0.6937

  free energy =  -0.180572266095E+04  energy without entropy=  -0.180572266095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.1947: real time      1.2065
    ORTHCH:  cpu time      0.0687: real time      0.0700
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0886: real time      0.0890
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6571: real time      1.6726

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.5554621E-03  (-0.5529185E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0446529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7398
  0.7398  0.7398

  free energy =  -0.180572321641E+04  energy without entropy=  -0.180572321641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0642
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2324: real time      0.2343
  RMM-DIIS:  cpu time      0.9539: real time      0.9608
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3176: real time      1.3273

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) :-0.2610724E-04  (-0.6130301E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0446529 magnetization 

  free energy =  -0.180572324252E+04  energy without entropy=  -0.180572324252E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5863: real time      0.5897
    FORCOR:  cpu time      0.0996: real time      0.1000
    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  =     -1805.72324252 eV

  energy  without entropy=    -1805.72324252  energy(sigma->0) =    -1805.72324252
 
 d Force = 0.7538850E-01[ 0.442E-02, 0.146E+00]  d Energy = 0.7564135E-01-0.253E-03
 d Force =-0.4618198E+00[-0.774E+00,-0.150E+00]  d Ewald  =-0.4619520E+00 0.132E-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     2.651331    1.279344
  FORCE total and by dimension   22.158896    2.487703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.723243  see above
  kinetic energy EKIN   =        15.335131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  396.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.388111 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1934: real time      0.2017
    FEWALD:  cpu time      0.0083: real time      0.0084

 real space projection operators:
  total allocation   :     135945.80 KBytes
  max/ min on nodes  :       7011.12       4326.66

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.6906: real time      8.7682


--------------------------------------- Iteration    963(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7330: real time      2.7530
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8563: real time      2.8771

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.9158873E-01  (-0.2137895E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0419356 magnetization 

  free energy =  -0.180581480515E+04  energy without entropy=  -0.180581480515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0838
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2324: real time      0.2341
  RMM-DIIS:  cpu time      1.0441: real time      1.0521
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4814: real time      1.4922

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1533146E-02  (-0.1678293E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0421734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599

  free energy =  -0.180581633829E+04  energy without entropy=  -0.180581633829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2575: real time      1.2669
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6657: real time      1.6776

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4281726E-03  (-0.4311496E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0421475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984  0.6984

  free energy =  -0.180581676647E+04  energy without entropy=  -0.180581676647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0105: real time      0.0108
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8582: real time      0.8650
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2163: real time      1.2257

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.1641487E-04  (-0.4558317E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0421475 magnetization 

  free energy =  -0.180581678288E+04  energy without entropy=  -0.180581678288E+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      0.5884: real time      0.5919
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1805.81678288 eV

  energy  without entropy=    -1805.81678288  energy(sigma->0) =    -1805.81678288
 
 d Force = 0.9330827E-01[ 0.218E-01, 0.165E+00]  d Energy = 0.9354036E-01-0.232E-03
 d Force =-0.4263668E+00[-0.741E+00,-0.112E+00]  d Ewald  =-0.4264762E+00 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     2.697713    1.274193
  FORCE total and by dimension   22.069665    2.456173
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.816783  see above
  kinetic energy EKIN   =        15.428259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  399.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.388524 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1887: real time      0.2311
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135946.27 KBytes
  max/ min on nodes  :       7009.98       4327.15

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.5656: real time      8.6716


--------------------------------------- Iteration    964(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8948: real time      2.9177
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0567: real time      0.0570
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0236: real time      3.0475

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1067991E+00  (-0.1970612E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0388450 magnetization 

  free energy =  -0.180592356561E+04  energy without entropy=  -0.180592356561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2451: real time      0.2468
  RMM-DIIS:  cpu time      1.0590: real time      1.0665
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0526: real time      0.0530
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4907: real time      1.5012

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1504211E-02  (-0.1653967E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0395251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  0.6795

  free energy =  -0.180592506982E+04  energy without entropy=  -0.180592506982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2384: real time      0.2400
  RMM-DIIS:  cpu time      1.2852: real time      1.3017
    ORTHCH:  cpu time      0.0568: 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      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.7067: real time      1.7259

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4077433E-03  (-0.4109533E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0399124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7175
  0.7175  0.7175

  free energy =  -0.180592547757E+04  energy without entropy=  -0.180592547757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      0.8817: real time      0.8880
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2456: real time      1.2541

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1316686E-04  (-0.4397156E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0399124 magnetization 

  free energy =  -0.180592549073E+04  energy without entropy=  -0.180592549073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5849
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1805.92549073 eV

  energy  without entropy=    -1805.92549073  energy(sigma->0) =    -1805.92549073
 
 d Force = 0.1084563E+00[ 0.362E-01, 0.181E+00]  d Energy = 0.1087079E+00-0.252E-03
 d Force =-0.3932543E+00[-0.712E+00,-0.744E-01]  d Ewald  =-0.3933309E+00 0.766E-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     2.731734    1.267710
  FORCE total and by dimension   21.957380    2.522696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.925491  see above
  kinetic energy EKIN   =        15.536469
  kin. lattice  EKIN_LAT=         0.000000  (temperature  401.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.389022 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1875: real time      0.2250
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135932.31 KBytes
  max/ min on nodes  :       7009.06       4324.72

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.8047: real time      8.9144


--------------------------------------- Iteration    965(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.6930: real time      2.7125
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8169: real time      2.8373

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1179693E+00  (-0.2301756E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0364402 magnetization 

  free energy =  -0.180604344689E+04  energy without entropy=  -0.180604344689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2331: real time      0.2348
  RMM-DIIS:  cpu time      1.0270: real time      1.0342
    ORTHCH:  cpu time      0.0576: real time      0.0579
       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      1.4412: real time      1.4522

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1663250E-02  (-0.1790031E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0367576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.6806

  free energy =  -0.180604511014E+04  energy without entropy=  -0.180604511014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2109: real time      1.2196
    ORTHCH:  cpu time      0.0564: real time      0.0568
       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      1.6217: real time      1.6330

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4505081E-03  (-0.4524026E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0367571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  0.7210  0.7210

  free energy =  -0.180604556065E+04  energy without entropy=  -0.180604556065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      0.8734: real time      0.8798
    ORTHCH:  cpu time      0.0573: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2316: real time      1.2407

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.1859340E-04  (-0.4787049E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0367571 magnetization 

  free energy =  -0.180604557924E+04  energy without entropy=  -0.180604557924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5914: real time      0.5948
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1806.04557924 eV

  energy  without entropy=    -1806.04557924  energy(sigma->0) =    -1806.04557924
 
 d Force = 0.1197933E+00[ 0.465E-01, 0.193E+00]  d Energy = 0.1200885E+00-0.295E-03
 d Force =-0.3678449E+00[-0.692E+00,-0.433E-01]  d Ewald  =-0.3678897E+00 0.448E-04


--------------------------------------------------------------------------------------------------------


    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     2.803716    1.260419
  FORCE total and by dimension   21.831102    2.610082
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.045579  see above
  kinetic energy EKIN   =        15.655965
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.389614 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1923: real time      0.2013
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135929.87 KBytes
  max/ min on nodes  :       7007.79       4324.45

    ORTHCH:  cpu time      0.2671: real time      0.2687
     LOOP+:  cpu time      8.5060: real time      8.5780


--------------------------------------- Iteration    966(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7890: real time      2.8081
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9170: real time      2.9370

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1243920E+00  (-0.3018734E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0324142 magnetization 

  free energy =  -0.180616995261E+04  energy without entropy=  -0.180616995261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0643
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.0178: real time      1.0252
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1807612E-02  (-0.1922395E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0334157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654

  free energy =  -0.180617176022E+04  energy without entropy=  -0.180617176022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2309: real time      0.2341
  RMM-DIIS:  cpu time      1.1468: real time      2.7662
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5570: real time      3.1807

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4568197E-03  (-0.4564804E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0339770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6640
  0.6640  0.6640

  free energy =  -0.180617221704E+04  energy without entropy=  -0.180617221704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2686: real time      0.2703
  RMM-DIIS:  cpu time      0.8776: real time      0.8856
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2736: real time      1.2840

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2719710E-04  (-0.5180698E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0339770 magnetization 

  free energy =  -0.180617224423E+04  energy without entropy=  -0.180617224423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0390: real time      0.0391
    FORNL :  cpu time      0.6216: real time      0.6252
    FORCOR:  cpu time      0.1084: real time      0.1088
    FORHAR:  cpu time      0.0588: real time      0.0590
    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  =     -1806.17224423 eV

  energy  without entropy=    -1806.17224423  energy(sigma->0) =    -1806.17224423
 
 d Force = 0.1263898E+00[ 0.517E-01, 0.201E+00]  d Energy = 0.1266650E+00-0.275E-03
 d Force =-0.3546442E+00[-0.686E+00,-0.232E-01]  d Ewald  =-0.3546681E+00 0.240E-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     2.974607    1.252198
  FORCE total and by dimension   21.688700    2.777983
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.172244  see above
  kinetic energy EKIN   =        15.782019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  408.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.390225 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2026: real time      0.2530
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135929.81 KBytes
  max/ min on nodes  :       7006.42       4320.83

    ORTHCH:  cpu time      0.2557: real time      0.2589
     LOOP+:  cpu time      8.6260: real time     10.3565


--------------------------------------- Iteration    967(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0636
    SETDIJ:  cpu time      0.0148: real time      0.0149
     EDDAV:  cpu time      2.9089: real time      2.9306
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0546: real time      0.0548
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.0455: real time      3.0686

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1250692E+00  (-0.3262623E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0295799 magnetization 

  free energy =  -0.180629728619E+04  energy without entropy=  -0.180629728619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2411: real time      0.2428
  RMM-DIIS:  cpu time      1.0511: real time      1.0583
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4771: real time      1.4871

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2108568E-02  (-0.2223890E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0303136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6082
  0.6082

  free energy =  -0.180629939476E+04  energy without entropy=  -0.180629939476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2344: real time      0.2360
  RMM-DIIS:  cpu time      1.2534: real time      1.2623
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6701: real time      1.6818

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5762613E-03  (-0.5782435E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0305475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.6166  0.6166

  free energy =  -0.180629997102E+04  energy without entropy=  -0.180629997102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2354: real time      0.2370
  RMM-DIIS:  cpu time      0.8814: real time      0.8878
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2452: real time      1.2541

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.2925114E-04  (-0.5786877E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0305475 magnetization 

  free energy =  -0.180630000027E+04  energy without entropy=  -0.180630000027E+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      0.6417: real time      0.6464
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1806.30000027 eV

  energy  without entropy=    -1806.30000027  energy(sigma->0) =    -1806.30000027
 
 d Force = 0.1274315E+00[ 0.513E-01, 0.204E+00]  d Energy = 0.1277560E+00-0.325E-03
 d Force =-0.3570315E+00[-0.696E+00,-0.180E-01]  d Ewald  =-0.3570269E+00-0.464E-05


--------------------------------------------------------------------------------------------------------


    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     3.107061    1.243917
  FORCE total and by dimension   21.545270    2.910052
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.300000  see above
  kinetic energy EKIN   =        15.909108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  411.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.390893 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1878: real time      0.2331
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135938.14 KBytes
  max/ min on nodes  :       7006.63       4319.50

    ORTHCH:  cpu time      0.2258: real time      0.2275
     LOOP+:  cpu time      8.8395: real time      8.9505


--------------------------------------- Iteration    968(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0861
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8368: real time      2.8581
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9861: real time      3.0082

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1201504E+00  (-0.4357228E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0261519 magnetization 

  free energy =  -0.180642012137E+04  energy without entropy=  -0.180642012137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2334: real time      0.2351
  RMM-DIIS:  cpu time      1.0324: real time      1.0402
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.4480: real time      1.4586

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.2231236E-02  (-0.2447156E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0271413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  0.6517

  free energy =  -0.180642235261E+04  energy without entropy=  -0.180642235261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.2132: real time      1.2242
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6242: real time      1.6379

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5955052E-03  (-0.5968776E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0277013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  0.7796  0.7796

  free energy =  -0.180642294811E+04  energy without entropy=  -0.180642294811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2313: real time      0.2400
  RMM-DIIS:  cpu time      0.9204: real time      0.9272
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2799: real time      1.2962

 eigenvalue-minimisations  :  1333
 total energy-change (2. order) :-0.2098874E-04  (-0.6781165E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0277013 magnetization 

  free energy =  -0.180642296910E+04  energy without entropy=  -0.180642296910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5837: real time      0.5872
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1806.42296910 eV

  energy  without entropy=    -1806.42296910  energy(sigma->0) =    -1806.42296910
 
 d Force = 0.1226434E+00[ 0.449E-01, 0.200E+00]  d Energy = 0.1229688E+00-0.325E-03
 d Force =-0.3763451E+00[-0.723E+00,-0.295E-01]  d Ewald  =-0.3763188E+00-0.263E-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     3.200961    1.235712
  FORCE total and by dimension   21.403160    3.004764
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.422969  see above
  kinetic energy EKIN   =        16.031417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  414.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.391552 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1934: real time      0.2024
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135941.48 KBytes
  max/ min on nodes  :       7005.05       4317.62

    ORTHCH:  cpu time      0.2250: real time      0.2268
     LOOP+:  cpu time      8.6841: real time      8.7886


--------------------------------------- Iteration    969(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0867
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time      2.7682: real time      2.7890
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0642: real time      0.0645
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9364: real time      2.9582

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1097978E+00  (-0.3480874E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0234199 magnetization 

  free energy =  -0.180653274591E+04  energy without entropy=  -0.180653274591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0901
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2330: real time      0.2348
  RMM-DIIS:  cpu time      1.0686: real time      1.0766
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5134: real time      1.5244

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2036728E-02  (-0.2270671E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0240982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799

  free energy =  -0.180653478263E+04  energy without entropy=  -0.180653478263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2336: real time      0.2356
  RMM-DIIS:  cpu time      1.7390: real time      1.7552
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.1512: real time      2.1707

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5705010E-03  (-0.5713616E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0242427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  0.7866  0.7866

  free energy =  -0.180653535313E+04  energy without entropy=  -0.180653535313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.9138: real time      0.9207
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2695: real time      1.2787

 eigenvalue-minimisations  :  1327
 total energy-change (2. order) :-0.1793053E-04  (-0.6571372E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0242427 magnetization 

  free energy =  -0.180653537106E+04  energy without entropy=  -0.180653537106E+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      0.5837: real time      0.5925
    FORCOR:  cpu time      0.1030: 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  =     -1806.53537106 eV

  energy  without entropy=    -1806.53537106  energy(sigma->0) =    -1806.53537106
 
 d Force = 0.1121333E+00[ 0.329E-01, 0.191E+00]  d Energy = 0.1124020E+00-0.269E-03
 d Force =-0.4124027E+00[-0.767E+00,-0.581E-01]  d Ewald  =-0.4123622E+00-0.405E-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     3.251973    1.228226
  FORCE total and by dimension   21.273496    3.058977
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.535371  see above
  kinetic energy EKIN   =        16.143250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.392121 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1864: real time      0.2239
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135946.79 KBytes
  max/ min on nodes  :       7005.79       4316.27

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      9.2127: real time      9.3275


--------------------------------------- Iteration    970(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.9159: real time      2.9378
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.0397: real time      3.0624

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.9421681E-01  (-0.2818853E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0195754 magnetization 

  free energy =  -0.180662956995E+04  energy without entropy=  -0.180662956995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   2)  ---------------------------------------


    POTLOK:  cpu time      0.9434: real time      0.9463
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2562: real time      0.2583
  RMM-DIIS:  cpu time      1.1217: real time      1.1328
    ORTHCH:  cpu time      0.0593: real time      0.0597
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0586: real time      0.0589
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.4539: real time      2.4708

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1952974E-02  (-0.2111730E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0208269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  0.6637

  free energy =  -0.180663152292E+04  energy without entropy=  -0.180663152292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2495: real time      0.2512
  RMM-DIIS:  cpu time      1.2651: real time      1.2741
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0533: real time      0.0537
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7026: real time      1.7146

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5488673E-03  (-0.5476943E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0214582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7512
  0.7512  0.7512

  free energy =  -0.180663207179E+04  energy without entropy=  -0.180663207179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2357: real time      0.2372
  RMM-DIIS:  cpu time      0.9018: real time      0.9083
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2666: real time      1.2754

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.2848047E-04  (-0.5952893E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0214582 magnetization 

  free energy =  -0.180663210027E+04  energy without entropy=  -0.180663210027E+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      0.5860: real time      0.5894
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0498: 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  =     -1806.63210027 eV

  energy  without entropy=    -1806.63210027  energy(sigma->0) =    -1806.63210027
 
 d Force = 0.9635357E-01[ 0.157E-01, 0.177E+00]  d Energy = 0.9672921E-01-0.376E-03
 d Force =-0.4628789E+00[-0.824E+00,-0.102E+00]  d Ewald  =-0.4628277E+00-0.512E-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     3.266788    1.221965
  FORCE total and by dimension   21.165054    3.077764
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.632100  see above
  kinetic energy EKIN   =        16.239367
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.392733 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   407.050
 mean temperature <T/S>/<1/S>  :   407.050

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1982: real time      0.2140
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135943.67 KBytes
  max/ min on nodes  :       7005.76       4314.78

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      9.8175: real time      9.9079


--------------------------------------- Iteration    971(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8928: real time      2.9133
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.0168: real time      3.0383

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7427281E-01  (-0.2700419E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0178429 magnetization 

  free energy =  -0.180670634460E+04  energy without entropy=  -0.180670634460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      1.0226: real time      1.0308
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4376: real time      1.4486

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1882507E-02  (-0.2018949E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0183010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170

  free energy =  -0.180670822711E+04  energy without entropy=  -0.180670822711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.2097: real time      1.2185
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6191: real time      1.6306

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5225119E-03  (-0.5196971E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0183744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  0.7188  0.7188

  free energy =  -0.180670874962E+04  energy without entropy=  -0.180670874962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8697: real time      0.8760
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2275: real time      1.2361

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2901438E-04  (-0.5476016E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0183744 magnetization 

  free energy =  -0.180670877864E+04  energy without entropy=  -0.180670877864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0485: real time      0.0488
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5864: real time      0.5897
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1806.70877864 eV

  energy  without entropy=    -1806.70877864  energy(sigma->0) =    -1806.70877864
 
 d Force = 0.7626081E-01[-0.539E-02, 0.158E+00]  d Energy = 0.7667837E-01-0.418E-03
 d Force =-0.5236551E+00[-0.890E+00,-0.157E+00]  d Ewald  =-0.5236030E+00-0.521E-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     3.250478    1.217507
  FORCE total and by dimension   21.087846    3.063748
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.708779  see above
  kinetic energy EKIN   =        16.315475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.393303 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1954: real time      0.2016
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135931.20 KBytes
  max/ min on nodes  :       7005.73       4313.15

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6542: real time      8.7414


--------------------------------------- Iteration    972(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.9114: real time      2.9439
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0351: real time      3.0683

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5120540E-01  (-0.2836127E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0150647 magnetization 

  free energy =  -0.180675995503E+04  energy without entropy=  -0.180675995503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0600: real time      1.0673
    ORTHCH:  cpu time      0.0553: real time      0.0556
       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      1.4689: real time      1.4787

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1863762E-02  (-0.1955293E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0157576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7081
  0.7081

  free energy =  -0.180676181879E+04  energy without entropy=  -0.180676181879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.2485: real time      1.2568
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6588: real time      1.6695

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4791469E-03  (-0.4768385E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0161665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  0.6886  0.6886

  free energy =  -0.180676229794E+04  energy without entropy=  -0.180676229794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.8659: real time      0.8716
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2240: real time      1.2320

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.3471738E-04  (-0.5118316E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0161665 magnetization 

  free energy =  -0.180676233265E+04  energy without entropy=  -0.180676233265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5809: real time      0.5842
    FORCOR:  cpu time      0.1007: real time      0.1011
    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  =     -1806.76233265 eV

  energy  without entropy=    -1806.76233265  energy(sigma->0) =    -1806.76233265
 
 d Force = 0.5314276E-01[-0.293E-01, 0.136E+00]  d Energy = 0.5355402E-01-0.411E-03
 d Force =-0.5890121E+00[-0.959E+00,-0.219E+00]  d Ewald  =-0.5889565E+00-0.556E-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     3.318603    1.215025
  FORCE total and by dimension   21.044842    3.017754
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.762333  see above
  kinetic energy EKIN   =        16.368564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.393769 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1933: real time      0.2048
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135935.26 KBytes
  max/ min on nodes  :       7003.20       4310.92

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.7293: real time      8.8176


--------------------------------------- Iteration    973(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.7488: real time      2.7689
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0945: real time      0.0948
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9162: real time      2.9374

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2616134E-01  (-0.2668918E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0132516 magnetization 

  free energy =  -0.180678845928E+04  energy without entropy=  -0.180678845928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0177: real time      1.0246
    ORTHCH:  cpu time      0.0587: real time      0.0590
       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      1.4318: real time      1.4412

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2106883E-02  (-0.2193762E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0134841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6130
  0.6130

  free energy =  -0.180679056616E+04  energy without entropy=  -0.180679056616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0713: real time      0.0718
    SETDIJ:  cpu time      0.0171: real time      0.0171
    EDDIAG:  cpu time      0.2552: real time      0.2567
  RMM-DIIS:  cpu time      1.2302: real time      1.2399
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6824: real time      1.6946

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5862295E-03  (-0.5915661E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0135791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5615
  0.5615  0.5615

  free energy =  -0.180679115239E+04  energy without entropy=  -0.180679115239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: 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      0.8811: real time      0.8879
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2392: real time      1.2486

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3550624E-04  (-0.5538894E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0135791 magnetization 

  free energy =  -0.180679118790E+04  energy without entropy=  -0.180679118790E+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      0.5837: real time      0.5913
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1806.79118790 eV

  energy  without entropy=    -1806.79118790  energy(sigma->0) =    -1806.79118790
 
 d Force = 0.2853447E-01[-0.542E-01, 0.111E+00]  d Energy = 0.2885525E-01-0.321E-03
 d Force =-0.6520694E+00[-0.102E+01,-0.281E+00]  d Ewald  =-0.6520348E+00-0.346E-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     3.461169    1.215003
  FORCE total and by dimension   21.044469    3.047153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.791188  see above
  kinetic energy EKIN   =        16.397156
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394032 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1868: real time      0.2209
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135927.09 KBytes
  max/ min on nodes  :       7004.34       4307.38

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      8.6076: real time      8.7085


--------------------------------------- Iteration    974(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7952: real time      2.8139
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9173: real time      2.9369

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1912274E-02  (-0.4044920E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0113679 magnetization 

  free energy =  -0.180679306467E+04  energy without entropy=  -0.180679306467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2324
  RMM-DIIS:  cpu time      1.0169: real time      1.0253
    ORTHCH:  cpu time      0.0570: real time      0.0573
       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      1.4295: real time      1.4409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2195152E-02  (-0.2318740E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0116925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5899
  0.5899

  free energy =  -0.180679525982E+04  energy without entropy=  -0.180679525982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0759
    SETDIJ:  cpu time      0.0153: real time      0.0154
    EDDIAG:  cpu time      0.2838: real time      0.2857
  RMM-DIIS:  cpu time      1.2174: real time      1.2279
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7012: real time      1.7152

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5549278E-03  (-0.5545784E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0118728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798  0.6798

  free energy =  -0.180679581475E+04  energy without entropy=  -0.180679581475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.8794: real time      0.8861
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2349: real time      1.2438

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.2849480E-04  (-0.6144875E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0118728 magnetization 

  free energy =  -0.180679584324E+04  energy without entropy=  -0.180679584324E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5806: real time      0.5842
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1806.79584324 eV

  energy  without entropy=    -1806.79584324  energy(sigma->0) =    -1806.79584324
 
 d Force = 0.4201914E-02[-0.784E-01, 0.868E-01]  d Energy = 0.4655342E-02-0.453E-03
 d Force =-0.7053553E+00[-0.108E+01,-0.335E+00]  d Ewald  =-0.7053252E+00-0.301E-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     3.570187    1.217284
  FORCE total and by dimension   21.083974    3.131175
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.795843  see above
  kinetic energy EKIN   =        16.401523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  424.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394320 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1949: real time      0.2012
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135911.99 KBytes
  max/ min on nodes  :       7001.49       4306.53

    ORTHCH:  cpu time      0.2246: real time      0.2261
     LOOP+:  cpu time      8.6277: real time      8.6995


--------------------------------------- Iteration    975(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      2.9283: real time      2.9509
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0542: real time      0.0545
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0554: real time      3.0790

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2015230E-01  (-0.3456907E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0106191 magnetization 

  free energy =  -0.180677566245E+04  energy without entropy=  -0.180677566245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2458: real time      0.2475
  RMM-DIIS:  cpu time      1.0556: real time      1.0626
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4869: real time      1.4968

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2068494E-02  (-0.2303652E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0102350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6278
  0.6278

  free energy =  -0.180677773094E+04  energy without entropy=  -0.180677773094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.2312: real time      1.2400
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6484: real time      1.6598

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5242540E-03  (-0.5323540E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0099237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  0.8086  0.8086

  free energy =  -0.180677825520E+04  energy without entropy=  -0.180677825520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2344: real time      0.2358
  RMM-DIIS:  cpu time      0.9379: real time      0.9442
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3013: real time      1.3099

 eigenvalue-minimisations  :  1337
 total energy-change (2. order) :-0.8172545E-05  (-0.6786847E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0099237 magnetization 

  free energy =  -0.180677826337E+04  energy without entropy=  -0.180677826337E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5892: real time      0.5925
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0509: 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  =     -1806.77826337 eV

  energy  without entropy=    -1806.77826337  energy(sigma->0) =    -1806.77826337
 
 d Force =-0.1794677E-01[-0.998E-01, 0.639E-01]  d Energy =-0.1757987E-01-0.367E-03
 d Force =-0.7415856E+00[-0.111E+01,-0.374E+00]  d Ewald  =-0.7415675E+00-0.181E-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     3.641863    1.221879
  FORCE total and by dimension   21.163569    3.181197
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.778263  see above
  kinetic energy EKIN   =        16.383842
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394421 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1871: real time      0.2218
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135911.80 KBytes
  max/ min on nodes  :       6997.97       4302.35

    ORTHCH:  cpu time      0.2756: real time      0.2771
     LOOP+:  cpu time      8.8906: real time      8.9939


--------------------------------------- Iteration    976(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8111: real time      2.8299
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9340: real time      2.9537

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3846018E-01  (-0.2793968E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0081796 magnetization 

  free energy =  -0.180673979502E+04  energy without entropy=  -0.180673979502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      1.0233: real time      1.0304
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4367: real time      1.4462

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2002632E-02  (-0.2198366E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0084930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6430
  0.6430

  free energy =  -0.180674179765E+04  energy without entropy=  -0.180674179765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2323: real time      0.2340
  RMM-DIIS:  cpu time      1.2120: real time      1.2217
    ORTHCH:  cpu time      0.0602: real time      0.0606
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0604: real time      0.0608
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6375: real time      1.6502

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5658401E-03  (-0.5674550E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0088302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  0.7916  0.7916

  free energy =  -0.180674236349E+04  energy without entropy=  -0.180674236349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0633
    SETDIJ:  cpu time      0.0132: real time      0.0133
    EDDIAG:  cpu time      0.2630: real time      0.2651
  RMM-DIIS:  cpu time      1.0051: real time      1.0141
    ORTHCH:  cpu time      0.0622: real time      0.0630
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.4062: real time      1.4189

 eigenvalue-minimisations  :  1301
 total energy-change (2. order) :-0.2027705E-04  (-0.6215220E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0088302 magnetization 

  free energy =  -0.180674238377E+04  energy without entropy=  -0.180674238377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0620: real time      0.0623
    FORLOC:  cpu time      0.0451: real time      0.0452
    FORNL :  cpu time      0.6712: real time      0.6761
    FORCOR:  cpu time      0.1149: real time      0.1157
    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  =     -1806.74238377 eV

  energy  without entropy=    -1806.74238377  energy(sigma->0) =    -1806.74238377
 
 d Force =-0.3622634E-01[-0.117E+00, 0.446E-01]  d Energy =-0.3587960E-01-0.347E-03
 d Force =-0.7543476E+00[-0.112E+01,-0.391E+00]  d Ewald  =-0.7543431E+00-0.453E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0876


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.678382    1.228336
  FORCE total and by dimension   21.275400    3.198178
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.742384  see above
  kinetic energy EKIN   =        16.347967
  kin. lattice  EKIN_LAT=         0.000000  (temperature  422.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394417 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.2133: real time      0.2217
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135921.73 KBytes
  max/ min on nodes  :       7000.57       4299.98

    ORTHCH:  cpu time      0.2530: real time      0.2550
     LOOP+:  cpu time      8.9528: real time      9.0327


--------------------------------------- Iteration    977(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0638
    SETDIJ:  cpu time      0.0143: real time      0.0143
     EDDAV:  cpu time      2.8426: real time      2.8634
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9753: real time      2.9976

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.5155587E-01  (-0.3599285E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0082558 magnetization 

  free energy =  -0.180669080762E+04  energy without entropy=  -0.180669080762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0906
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2433: real time      0.2451
  RMM-DIIS:  cpu time      1.0467: real time      1.0538
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5039: real time      1.5140

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2062617E-02  (-0.2203195E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0077899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6945
  0.6945

  free energy =  -0.180669287024E+04  energy without entropy=  -0.180669287024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2366: real time      0.2381
  RMM-DIIS:  cpu time      1.2166: real time      1.2251
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6358: real time      1.6469

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5245718E-03  (-0.5185510E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0074868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244  0.7244

  free energy =  -0.180669339481E+04  energy without entropy=  -0.180669339481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2354: real time      0.2368
  RMM-DIIS:  cpu time      0.8749: real time      0.8811
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2393: real time      1.2477

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.3024482E-04  (-0.5890045E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0074868 magnetization 

  free energy =  -0.180669342505E+04  energy without entropy=  -0.180669342505E+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      0.6329: real time      0.6370
    FORCOR:  cpu time      0.1007: real time      0.1013
    FORHAR:  cpu time      0.0516: 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  =     -1806.69342505 eV

  energy  without entropy=    -1806.69342505  energy(sigma->0) =    -1806.69342505
 
 d Force =-0.4936361E-01[-0.129E+00, 0.301E-01]  d Energy =-0.4895871E-01-0.405E-03
 d Force =-0.7385191E+00[-0.110E+01,-0.381E+00]  d Ewald  =-0.7385330E+00 0.139E-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     3.671998    1.236175
  FORCE total and by dimension   21.411183    3.175340
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.693425  see above
  kinetic energy EKIN   =        16.299014
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394411 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.1899: real time      0.2255
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135927.62 KBytes
  max/ min on nodes  :       7002.14       4299.09

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      8.7483: real time      8.8491


--------------------------------------- Iteration    978(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8425: real time      2.8619
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9664: real time      2.9866

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5863087E-01  (-0.3892748E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0073379 magnetization 

  free energy =  -0.180663476394E+04  energy without entropy=  -0.180663476394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0114
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0194: real time      1.0265
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4317: real time      1.4419

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2107589E-02  (-0.2204984E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0070400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  0.7589

  free energy =  -0.180663687153E+04  energy without entropy=  -0.180663687153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2320: real time      0.2337
  RMM-DIIS:  cpu time      1.2094: real time      1.2178
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6224: real time      1.6336

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5349925E-03  (-0.5227000E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0069089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181  0.7181

  free energy =  -0.180663740652E+04  energy without entropy=  -0.180663740652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      0.8466: real time      0.8527
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2047: real time      1.2145

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.4061798E-04  (-0.5534673E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0069089 magnetization 

  free energy =  -0.180663744714E+04  energy without entropy=  -0.180663744714E+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      0.5807: real time      0.5840
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0501: real time      0.0503
    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  =     -1806.63744714 eV

  energy  without entropy=    -1806.63744714  energy(sigma->0) =    -1806.63744714
 
 d Force =-0.5633124E-01[-0.134E+00, 0.217E-01]  d Energy =-0.5597792E-01-0.353E-03
 d Force =-0.6910393E+00[-0.104E+01,-0.340E+00]  d Ewald  =-0.6910554E+00 0.161E-04


--------------------------------------------------------------------------------------------------------


    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     3.630672    1.244641
  FORCE total and by dimension   21.557806    3.120080
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.637447  see above
  kinetic energy EKIN   =        16.243121
  kin. lattice  EKIN_LAT=         0.000000  (temperature  420.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394327 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.1947: real time      0.2028
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135916.52 KBytes
  max/ min on nodes  :       6997.75       4296.10

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.5724: real time      8.6422


--------------------------------------- Iteration    979(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8122: real time      2.8328
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9371: real time      2.9585

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5889170E-01  (-0.3598918E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0066382 magnetization 

  free energy =  -0.180657851482E+04  energy without entropy=  -0.180657851482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2352: real time      0.2370
  RMM-DIIS:  cpu time      1.0727: real time      1.0802
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4879: real time      1.4983

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2102907E-02  (-0.2193311E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0061200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  0.6836

  free energy =  -0.180658061773E+04  energy without entropy=  -0.180658061773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0734
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.1957: real time      1.2043
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6210: real time      1.6322

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5021672E-03  (-0.5019337E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0058800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6271
  0.6271  0.6271

  free energy =  -0.180658111990E+04  energy without entropy=  -0.180658111990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0635
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2317: real time      0.2334
  RMM-DIIS:  cpu time      0.8700: real time      0.8763
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2291: real time      1.2423

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3860766E-04  (-0.5580177E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0058800 magnetization 

  free energy =  -0.180658115851E+04  energy without entropy=  -0.180658115851E+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      0.6021: real time      0.6063
    FORCOR:  cpu time      0.1117: real time      0.1121
    FORHAR:  cpu time      0.0566: real time      0.0569
    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  =     -1806.58115851 eV

  energy  without entropy=    -1806.58115851  energy(sigma->0) =    -1806.58115851
 
 d Force =-0.5663404E-01[-0.133E+00, 0.197E-01]  d Energy =-0.5628863E-01-0.345E-03
 d Force =-0.6114264E+00[-0.956E+00,-0.267E+00]  d Ewald  =-0.6114490E+00 0.226E-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     3.553913    1.253043
  FORCE total and by dimension   21.703333    3.030886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.581159  see above
  kinetic energy EKIN   =        16.186920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  418.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394239 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.2064: real time      0.2140
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135922.62 KBytes
  max/ min on nodes  :       6996.17       4296.27

    ORTHCH:  cpu time      0.2419: real time      0.2433
     LOOP+:  cpu time      8.6963: real time      8.7719


--------------------------------------- Iteration    980(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0632
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.0383: real time      3.0594
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1656: real time      3.1877

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5240591E-01  (-0.2684940E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0053856 magnetization 

  free energy =  -0.180652871399E+04  energy without entropy=  -0.180652871399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2343: real time      0.2361
  RMM-DIIS:  cpu time      1.0250: real time      1.0329
    ORTHCH:  cpu time      0.0559: real time      0.0587
       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      1.4389: real time      1.4522

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1947740E-02  (-0.2015346E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0053368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5578
  0.5578

  free energy =  -0.180653066173E+04  energy without entropy=  -0.180653066173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2119: real time      1.2206
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6221: real time      1.6334

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5214512E-03  (-0.5266725E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0053704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5831
  0.5831  0.5831

  free energy =  -0.180653118318E+04  energy without entropy=  -0.180653118318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2370: real time      0.2385
  RMM-DIIS:  cpu time      0.8502: real time      0.8561
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2154: real time      1.2236

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.2861592E-04  (-0.4840946E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0053704 magnetization 

  free energy =  -0.180653121180E+04  energy without entropy=  -0.180653121180E+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      0.6015: real time      0.6081
    FORCOR:  cpu time      0.1372: real time      0.1377
    FORHAR:  cpu time      0.0778: real time      0.0781
    MIXING:  cpu time      0.0060: real time      0.0060
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.53121180 eV

  energy  without entropy=    -1806.53121180  energy(sigma->0) =    -1806.53121180
 
 d Force =-0.5028425E-01[-0.125E+00, 0.245E-01]  d Energy =-0.4994671E-01-0.338E-03
 d Force =-0.5016409E+00[-0.840E+00,-0.163E+00]  d Ewald  =-0.5016534E+00 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1013: real time      0.1039


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.448099    1.260717
  FORCE total and by dimension   21.836259    2.946767
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.531212  see above
  kinetic energy EKIN   =        16.137029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394183 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   421.953
 mean temperature <T/S>/<1/S>  :   421.953

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1980: real time      0.2119
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135927.30 KBytes
  max/ min on nodes  :       6994.12       4293.90

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.9060: real time      8.9910


--------------------------------------- Iteration    981(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9122: real time      2.9326
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0350: real time      3.0561

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3993449E-01  (-0.3750809E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0053184 magnetization 

  free energy =  -0.180649124869E+04  energy without entropy=  -0.180649124869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2309: real time      0.2330
  RMM-DIIS:  cpu time      1.0614: real time      1.0685
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4729: real time      1.4833

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2099365E-02  (-0.2257810E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0047596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5787
  0.5787

  free energy =  -0.180649334805E+04  energy without entropy=  -0.180649334805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.2033: real time      1.2116
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6139: real time      1.6248

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5185905E-03  (-0.5286733E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0044331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  0.7539  0.7539

  free energy =  -0.180649386664E+04  energy without entropy=  -0.180649386664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      0.9079: real time      0.9142
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2676: real time      1.2762

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.9171054E-05  (-0.6182271E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0044331 magnetization 

  free energy =  -0.180649387581E+04  energy without entropy=  -0.180649387581E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5900: real time      0.5933
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1806.49387581 eV

  energy  without entropy=    -1806.49387581  energy(sigma->0) =    -1806.49387581
 
 d Force =-0.3775081E-01[-0.111E+00, 0.356E-01]  d Energy =-0.3733598E-01-0.415E-03
 d Force =-0.3663160E+00[-0.700E+00,-0.324E-01]  d Ewald  =-0.3663155E+00-0.480E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     3.315765    1.266858
  FORCE total and by dimension   21.942621    3.044790
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.493876  see above
  kinetic energy EKIN   =        16.099598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394278 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1875: real time      0.2150
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135925.29 KBytes
  max/ min on nodes  :       6992.80       4291.12

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.7346: real time      8.8347


--------------------------------------- Iteration    982(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7724: real time      2.7914
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8951: real time      2.9148

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2225031E-01  (-0.2892365E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0036948 magnetization 

  free energy =  -0.180647161633E+04  energy without entropy=  -0.180647161633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.1119: real time      1.1197
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5246: real time      1.5348

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1813839E-02  (-0.1979987E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0038160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6044
  0.6044

  free energy =  -0.180647343017E+04  energy without entropy=  -0.180647343017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      1.2141: real time      1.2229
    ORTHCH:  cpu time      0.0572: real time      0.0576
       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      1.6271: real time      1.6386

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5057415E-03  (-0.5110655E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0039545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  0.7905  0.7905

  free energy =  -0.180647393591E+04  energy without entropy=  -0.180647393591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      0.9292: real time      0.9362
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2902: real time      1.2996

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) :-0.1239120E-04  (-0.5659687E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0039545 magnetization 

  free energy =  -0.180647394830E+04  energy without entropy=  -0.180647394830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0509: real time      0.0510
    FORNL :  cpu time      0.6195: real time      0.6228
    FORCOR:  cpu time      0.1005: real time      0.1012
    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  =     -1806.47394830 eV

  energy  without entropy=    -1806.47394830  energy(sigma->0) =    -1806.47394830
 
 d Force =-0.2029006E-01[-0.927E-01, 0.521E-01]  d Energy =-0.1992751E-01-0.363E-03
 d Force =-0.2123325E+00[-0.543E+00, 0.118E+00]  d Ewald  =-0.2123189E+00-0.136E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     3.159405    1.271065
  FORCE total and by dimension   22.015495    3.070570
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.473948  see above
  kinetic energy EKIN   =        16.079533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394416 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1956: real time      0.2021
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135921.44 KBytes
  max/ min on nodes  :       6992.83       4289.02

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.7332: real time      8.8015


--------------------------------------- Iteration    983(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.7812: real time      2.8022
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9042: real time      2.9261

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1779009E-02  (-0.3237980E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0031122 magnetization 

  free energy =  -0.180647215690E+04  energy without entropy=  -0.180647215690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2336: real time      0.2353
  RMM-DIIS:  cpu time      1.0242: real time      1.0321
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4499: real time      1.4608

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2041666E-02  (-0.2210310E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0029601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  0.6443

  free energy =  -0.180647419857E+04  energy without entropy=  -0.180647419857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0628
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.3174: real time      0.3195
  RMM-DIIS:  cpu time      1.2670: real time      1.2766
    ORTHCH:  cpu time      0.0955: real time      0.0960
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0610: real time      0.0613
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.8194: real time      1.8325

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5419372E-03  (-0.5427617E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0029147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  0.7405  0.7405

  free energy =  -0.180647474050E+04  energy without entropy=  -0.180647474050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0615
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2602: real time      0.2618
  RMM-DIIS:  cpu time      0.9127: real time      0.9201
    ORTHCH:  cpu time      0.0672: real time      0.0676
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3139: real time      1.3240

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.1971908E-04  (-0.5786747E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0029147 magnetization 

  free energy =  -0.180647476022E+04  energy without entropy=  -0.180647476022E+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      0.5858: real time      0.5923
    FORCOR:  cpu time      0.1008: real time      0.1011
    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  =     -1806.47476022 eV

  energy  without entropy=    -1806.47476022  energy(sigma->0) =    -1806.47476022
 
 d Force = 0.4183569E-03[-0.714E-01, 0.723E-01]  d Energy = 0.8119222E-03-0.394E-03
 d Force =-0.4835170E-01[-0.378E+00, 0.281E+00]  d Ewald  =-0.4831621E-01-0.355E-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     3.111002    1.273077
  FORCE total and by dimension   22.050338    3.023140
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.474760  see above
  kinetic energy EKIN   =        16.080068
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.394692 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1888: real time      0.2266
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135916.91 KBytes
  max/ min on nodes  :       6989.86       4288.32

    ORTHCH:  cpu time      0.2251: real time      0.2263
     LOOP+:  cpu time      8.8345: real time      8.9414


--------------------------------------- Iteration    984(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7669: real time      2.7859
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8911: real time      2.9109

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2088283E-01  (-0.2903502E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0012708 magnetization 

  free energy =  -0.180649562334E+04  energy without entropy=  -0.180649562334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0874
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      1.0231: real time      1.0306
    ORTHCH:  cpu time      0.0572: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4635: real time      1.4738

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1711560E-02  (-0.1821112E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0017753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042

  free energy =  -0.180649733490E+04  energy without entropy=  -0.180649733490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      1.2115: real time      1.2233
    ORTHCH:  cpu time      0.0877: real time      0.0882
       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      1.6572: real time      1.6720

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4380894E-03  (-0.4343625E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0020677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6978
  0.6978  0.6978

  free energy =  -0.180649777299E+04  energy without entropy=  -0.180649777299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2505: real time      0.2521
  RMM-DIIS:  cpu time      0.8528: real time      0.8589
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2298: real time      1.2382

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.2756540E-04  (-0.4619714E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0020677 magnetization 

  free energy =  -0.180649780055E+04  energy without entropy=  -0.180649780055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0972: real time      0.0976
    FORLOC:  cpu time      0.0412: real time      0.0414
    FORNL :  cpu time      1.8121: real time      1.8189
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1806.49780055 eV

  energy  without entropy=    -1806.49780055  energy(sigma->0) =    -1806.49780055
 
 d Force = 0.2271860E-01[-0.491E-01, 0.945E-01]  d Energy = 0.2304033E-01-0.322E-03
 d Force = 0.1161984E+00[-0.214E+00, 0.447E+00]  d Ewald  = 0.1162523E+00-0.539E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0914


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.996403    1.272614
  FORCE total and by dimension   22.042321    2.903025
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.497801  see above
  kinetic energy EKIN   =        16.102788
  kin. lattice  EKIN_LAT=         0.000000  (temperature  416.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.395013 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1868: real time      0.2245
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135930.69 KBytes
  max/ min on nodes  :       6988.46       4287.26

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      9.8584: real time      9.9773


--------------------------------------- Iteration    985(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7064: real time      2.7248
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8317: real time      2.8511

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4290301E-01  (-0.2877215E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0001302 magnetization 

  free energy =  -0.180654067600E+04  energy without entropy=  -0.180654067600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0178: real time      1.0247
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4316: real time      1.4411

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1687248E-02  (-0.1808680E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0005644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7433
  0.7433

  free energy =  -0.180654236325E+04  energy without entropy=  -0.180654236325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0619
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.2021: real time      1.2106
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6157: real time      1.6278

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4292990E-03  (-0.4302880E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0008160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832  0.6832

  free energy =  -0.180654279255E+04  energy without entropy=  -0.180654279255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2735: real time      0.2921
  RMM-DIIS:  cpu time      0.8378: real time      0.8436
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2399: real time      1.2652

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2473059E-04  (-0.4510713E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0008160 magnetization 

  free energy =  -0.180654281728E+04  energy without entropy=  -0.180654281728E+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      0.6239: real time      0.6273
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1806.54281728 eV

  energy  without entropy=    -1806.54281728  energy(sigma->0) =    -1806.54281728
 
 d Force = 0.4470539E-01[-0.275E-01, 0.117E+00]  d Energy = 0.4501673E-01-0.311E-03
 d Force = 0.2714721E+00[-0.618E-01, 0.605E+00]  d Ewald  = 0.2715428E+00-0.707E-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     2.922750    1.270035
  FORCE total and by dimension   21.997658    2.759231
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.542817  see above
  kinetic energy EKIN   =        16.147391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  417.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.395426 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1944: real time      0.2006
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135930.18 KBytes
  max/ min on nodes  :       6986.80       4286.01

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.5064: real time      8.5897


--------------------------------------- Iteration    986(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7943: real time      2.8135
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9176: real time      2.9377

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.6245517E-01  (-0.2783759E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9981478 magnetization 

  free energy =  -0.180660524772E+04  energy without entropy=  -0.180660524772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0158: real time      1.0232
    ORTHCH:  cpu time      0.0568: real time      0.0570
       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      1.4272: real time      1.4371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1880997E-02  (-0.1952419E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9991856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6661
  0.6661

  free energy =  -0.180660712872E+04  energy without entropy=  -0.180660712872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0658
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.3010: real time      1.3102
    ORTHCH:  cpu time      0.0601: real time      0.0605
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0598: real time      0.0601
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7235: real time      1.7419

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5024530E-03  (-0.5051610E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9997527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6594
  0.6594  0.6594

  free energy =  -0.180660763117E+04  energy without entropy=  -0.180660763117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2523: real time      0.2540
  RMM-DIIS:  cpu time      0.9028: real time      0.9098
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2886: real time      1.2981

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3186383E-04  (-0.4870635E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9997527 magnetization 

  free energy =  -0.180660766304E+04  energy without entropy=  -0.180660766304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0551: real time      0.0555
    FORLOC:  cpu time      0.0414: real time      0.0414
    FORNL :  cpu time      0.6110: real time      0.6142
    FORCOR:  cpu time      0.1034: real time      0.1037
    FORHAR:  cpu time      0.0524: 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  =     -1806.60766304 eV

  energy  without entropy=    -1806.60766304  energy(sigma->0) =    -1806.60766304
 
 d Force = 0.6452703E-01[-0.859E-02, 0.138E+00]  d Energy = 0.6484576E-01-0.319E-03
 d Force = 0.4083236E+00[ 0.703E-01, 0.746E+00]  d Ewald  = 0.4084170E+00-0.934E-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     2.931967    1.265488
  FORCE total and by dimension   21.918897    2.795350
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.607663  see above
  kinetic energy EKIN   =        16.211725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.395938 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.2034: real time      0.2102
    FEWALD:  cpu time      0.0100: real time      0.0101

 real space projection operators:
  total allocation   :     135930.95 KBytes
  max/ min on nodes  :       6986.32       4285.66

    ORTHCH:  cpu time      0.2493: real time      0.2507
     LOOP+:  cpu time      8.7817: real time      8.8584


--------------------------------------- Iteration    987(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0268: real time      0.0269
     EDDAV:  cpu time      2.7675: real time      2.7871
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9076: real time      2.9281

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7891239E-01  (-0.3253792E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9974382 magnetization 

  free energy =  -0.180668654356E+04  energy without entropy=  -0.180668654356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.0193: real time      1.0265
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1960548E-02  (-0.2050071E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9979893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5801
  0.5801

  free energy =  -0.180668850411E+04  energy without entropy=  -0.180668850411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2556: real time      0.2581
  RMM-DIIS:  cpu time      1.3436: real time      1.3555
    ORTHCH:  cpu time      0.0622: real time      0.0627
       DOS:  cpu time      0.0036: real time      0.0036
    CHARGE:  cpu time      0.0852: real time      0.0859
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8246: real time      1.8408

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4837417E-03  (-0.4892930E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9982857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461  0.6461

  free energy =  -0.180668898785E+04  energy without entropy=  -0.180668898785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0660: real time      0.0666
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2642: real time      0.2664
  RMM-DIIS:  cpu time      0.9590: real time      0.9676
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3655: real time      1.3774

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.2278789E-04  (-0.5151117E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9982857 magnetization 

  free energy =  -0.180668901064E+04  energy without entropy=  -0.180668901064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0628: real time      0.0632
    FORLOC:  cpu time      0.0449: real time      0.0450
    FORNL :  cpu time      0.6617: real time      0.6653
    FORCOR:  cpu time      0.1333: real time      0.1348
    FORHAR:  cpu time      0.0743: real time      0.0745
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.68901064 eV

  energy  without entropy=    -1806.68901064  energy(sigma->0) =    -1806.68901064
 
 d Force = 0.8096285E-01[ 0.694E-02, 0.155E+00]  d Energy = 0.8134760E-01-0.385E-03
 d Force = 0.5189943E+00[ 0.175E+00, 0.863E+00]  d Ewald  = 0.5190965E+00-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1015: real time      0.1020


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.925264    1.259511
  FORCE total and by dimension   21.815367    2.813411
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.689011  see above
  kinetic energy EKIN   =        16.292429
  kin. lattice  EKIN_LAT=         0.000000  (temperature  421.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.396582 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2078: real time      0.2154
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135936.33 KBytes
  max/ min on nodes  :       6985.16       4283.80

    ORTHCH:  cpu time      0.2422: real time      0.2436
     LOOP+:  cpu time      9.0909: real time      9.1696


--------------------------------------- Iteration    988(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0626: real time      0.0632
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      2.9032: real time      2.9230
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0327: real time      3.0534

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9102645E-01  (-0.3140436E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9955293 magnetization 

  free energy =  -0.180678001430E+04  energy without entropy=  -0.180678001430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2364: real time      0.2378
  RMM-DIIS:  cpu time      1.0283: real time      1.0352
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4474: real time      1.4568

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1887108E-02  (-0.2010086E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9966436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5600
  0.5600

  free energy =  -0.180678190141E+04  energy without entropy=  -0.180678190141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2376: real time      0.2391
  RMM-DIIS:  cpu time      1.2085: real time      1.2177
    ORTHCH:  cpu time      0.0569: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0219
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6591

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4645469E-03  (-0.4702614E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9971095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7419
  0.7419  0.7419

  free energy =  -0.180678236596E+04  energy without entropy=  -0.180678236596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      0.8776: real time      0.8838
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2424: real time      1.2508

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.1758649E-04  (-0.5530017E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9971095 magnetization 

  free energy =  -0.180678238354E+04  energy without entropy=  -0.180678238354E+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      0.5821: real time      0.5853
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0496: 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  =     -1806.78238354 eV

  energy  without entropy=    -1806.78238354  energy(sigma->0) =    -1806.78238354
 
 d Force = 0.9303275E-01[ 0.176E-01, 0.168E+00]  d Energy = 0.9337291E-01-0.340E-03
 d Force = 0.5975267E+00[ 0.246E+00, 0.949E+00]  d Ewald  = 0.5976316E+00-0.105E-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     3.001427    1.252746
  FORCE total and by dimension   21.698189    2.813479
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.782384  see above
  kinetic energy EKIN   =        16.385163
  kin. lattice  EKIN_LAT=         0.000000  (temperature  423.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.397220 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1971: real time      0.2030
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.77 KBytes
  max/ min on nodes  :       6983.95       4286.80

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.6963: real time      8.7854


--------------------------------------- Iteration    989(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7583: real time      2.7785
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8801: real time      2.9012

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9786354E-01  (-0.3123332E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9943332 magnetization 

  free energy =  -0.180688022950E+04  energy without entropy=  -0.180688022950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.0460: real time      1.0530
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0630: real time      0.0633
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4746: real time      1.4843

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1974576E-02  (-0.2180752E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9951763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6076
  0.6076

  free energy =  -0.180688220407E+04  energy without entropy=  -0.180688220407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0793
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2453: real time      0.2467
  RMM-DIIS:  cpu time      1.2021: real time      1.2102
    ORTHCH:  cpu time      0.0572: real time      0.0575
       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      1.6468: real time      1.6576

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.5461045E-03  (-0.5551443E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9955532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8268
  0.8268  0.8268

  free energy =  -0.180688275018E+04  energy without entropy=  -0.180688275018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.9352: real time      0.9414
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2953: real time      1.3038

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) :-0.1144710E-04  (-0.6434121E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9955532 magnetization 

  free energy =  -0.180688276163E+04  energy without entropy=  -0.180688276163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0394: real time      0.0394
    FORNL :  cpu time      0.5871: real time      0.5903
    FORCOR:  cpu time      0.0998: real time      0.1043
    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  =     -1806.88276163 eV

  energy  without entropy=    -1806.88276163  energy(sigma->0) =    -1806.88276163
 
 d Force = 0.1000524E+00[ 0.234E-01, 0.177E+00]  d Energy = 0.1003781E+00-0.326E-03
 d Force = 0.6401484E+00[ 0.281E+00, 0.999E+00]  d Ewald  = 0.6402582E+00-0.110E-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     3.074923    1.245521
  FORCE total and by dimension   21.573049    2.797208
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.882762  see above
  kinetic energy EKIN   =        16.484901
  kin. lattice  EKIN_LAT=         0.000000  (temperature  426.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.397861 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1871: real time      0.2191
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135946.76 KBytes
  max/ min on nodes  :       6983.69       4288.04

    ORTHCH:  cpu time      0.2220: real time      0.2233
     LOOP+:  cpu time      8.6396: real time      8.7362


--------------------------------------- Iteration    990(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9125: real time      2.9319
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0976: real time      0.0979
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0836: real time      3.1039

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.9945768E-01  (-0.3488585E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9918469 magnetization 

  free energy =  -0.180698220786E+04  energy without entropy=  -0.180698220786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0631: real time      0.0635
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2483: real time      0.2500
  RMM-DIIS:  cpu time      1.0157: real time      1.0234
    ORTHCH:  cpu time      0.0631: real time      0.0634
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4538: real time      1.4645

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2133622E-02  (-0.2265017E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9932712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.6224

  free energy =  -0.180698434148E+04  energy without entropy=  -0.180698434148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0583
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.2089: real time      1.2177
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6292

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.6052142E-03  (-0.6025707E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9940850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7437
  0.7437  0.7437

  free energy =  -0.180698494670E+04  energy without entropy=  -0.180698494670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      0.8968: real time      0.9028
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2556: real time      1.2641

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.3272298E-04  (-0.6038558E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -31.9940850 magnetization 

  free energy =  -0.180698497942E+04  energy without entropy=  -0.180698497942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5801: real time      0.5832
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0505: 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  =     -1806.98497942 eV

  energy  without entropy=    -1806.98497942  energy(sigma->0) =    -1806.98497942
 
 d Force = 0.1018653E+00[ 0.238E-01, 0.180E+00]  d Energy = 0.1022178E+00-0.353E-03
 d Force = 0.6453721E+00[ 0.279E+00, 0.101E+01]  d Ewald  = 0.6454847E+00-0.113E-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     3.099071    1.238580
  FORCE total and by dimension   21.452843    2.762651
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.984979  see above
  kinetic energy EKIN   =        16.586463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  429.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.398516 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   420.374
 mean temperature <T/S>/<1/S>  :   420.374

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1976: real time      0.2104
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135934.85 KBytes
  max/ min on nodes  :       6981.90       4289.38

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.7578: real time      8.8316


--------------------------------------- Iteration    991(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0581
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8987: real time      2.9202
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0567: real time      0.0571
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0280: real time      3.0505

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.9628914E-01  (-0.3805074E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9911101 magnetization 

  free energy =  -0.180708123584E+04  energy without entropy=  -0.180708123584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0862: real time      0.0866
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2476: real time      0.2491
  RMM-DIIS:  cpu time      1.0270: real time      1.0344
    ORTHCH:  cpu time      0.1005: real time      0.1009
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5320: real time      1.5422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2102077E-02  (-0.2193089E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9922134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6739
  0.6739

  free energy =  -0.180708333791E+04  energy without entropy=  -0.180708333791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.2074: real time      1.2158
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6169: real time      1.6279

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5625389E-03  (-0.5579695E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9927912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  0.6558  0.6558

  free energy =  -0.180708390045E+04  energy without entropy=  -0.180708390045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      0.8570: real time      0.8639
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2154: real time      1.2245

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3993453E-04  (-0.5597680E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -31.9927912 magnetization 

  free energy =  -0.180708394039E+04  energy without entropy=  -0.180708394039E+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      0.5883: real time      0.5917
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1807.08394039 eV

  energy  without entropy=    -1807.08394039  energy(sigma->0) =    -1807.08394039
 
 d Force = 0.9866515E-01[ 0.194E-01, 0.178E+00]  d Energy = 0.9896097E-01-0.296E-03
 d Force = 0.6140908E+00[ 0.241E+00, 0.987E+00]  d Ewald  = 0.6141919E+00-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: 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     3.072731    1.232171
  FORCE total and by dimension   21.341833    2.709339
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.083940  see above
  kinetic energy EKIN   =        16.684853
  kin. lattice  EKIN_LAT=         0.000000  (temperature  431.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.399088 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1861: real time      0.2288
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135918.62 KBytes
  max/ min on nodes  :       6982.52       4289.59

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.7364: real time      8.8499


--------------------------------------- Iteration    992(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7964: real time      2.8170
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9204: real time      2.9418

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8880284E-01  (-0.3262292E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9900427 magnetization 

  free energy =  -0.180717270330E+04  energy without entropy=  -0.180717270330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0627
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      1.0137: real time      1.0210
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4279: real time      1.4392

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1985093E-02  (-0.2070413E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9911612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7263
  0.7263

  free energy =  -0.180717468839E+04  energy without entropy=  -0.180717468839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0904: real time      0.0912
    SETDIJ:  cpu time      0.0144: real time      0.0145
    EDDIAG:  cpu time      0.2618: real time      0.2636
  RMM-DIIS:  cpu time      1.3029: real time      1.3123
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0551: real time      0.0554
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7873: real time      1.8000

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.5365397E-03  (-0.5314988E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9916678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868  0.6868

  free energy =  -0.180717522493E+04  energy without entropy=  -0.180717522493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2396: real time      0.2413
  RMM-DIIS:  cpu time      0.8801: real time      0.8864
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2516: real time      1.2603

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3995516E-04  (-0.5237896E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -31.9916678 magnetization 

  free energy =  -0.180717526488E+04  energy without entropy=  -0.180717526488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0532: real time      0.0535
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6176: real time      0.6211
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0498: 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  =     -1807.17526488 eV

  energy  without entropy=    -1807.17526488  energy(sigma->0) =    -1807.17526488
 
 d Force = 0.9100559E-01[ 0.106E-01, 0.171E+00]  d Energy = 0.9132450E-01-0.319E-03
 d Force = 0.5492486E+00[ 0.170E+00, 0.928E+00]  d Ewald  = 0.5493481E+00-0.995E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0947: 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     2.997424    1.226783
  FORCE total and by dimension   21.248509    2.641113
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.175265  see above
  kinetic energy EKIN   =        16.775630
  kin. lattice  EKIN_LAT=         0.000000  (temperature  434.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.399635 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1889: real time      0.2342
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135917.09 KBytes
  max/ min on nodes  :       6980.94       4291.38

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.7846: real time      8.8937


--------------------------------------- Iteration    993(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7123: real time      2.7314
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8356: real time      2.8557

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.7744717E-01  (-0.3463834E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9892568 magnetization 

  free energy =  -0.180725267210E+04  energy without entropy=  -0.180725267210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0642
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0164: real time      1.0233
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4299: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2019856E-02  (-0.2115364E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9901880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6904
  0.6904

  free energy =  -0.180725469196E+04  energy without entropy=  -0.180725469196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2314: real time      0.2333
  RMM-DIIS:  cpu time      1.2333: real time      1.2423
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6455: real time      1.6575

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5074199E-03  (-0.5044505E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9906866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6795
  0.6795  0.6795

  free energy =  -0.180725519938E+04  energy without entropy=  -0.180725519938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      0.9215: real time      0.9283
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2798: real time      1.2892

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3826701E-04  (-0.5520351E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -31.9906866 magnetization 

  free energy =  -0.180725523764E+04  energy without entropy=  -0.180725523764E+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      0.5941: real time      0.5981
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0495: 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  =     -1807.25523764 eV

  energy  without entropy=    -1807.25523764  energy(sigma->0) =    -1807.25523764
 
 d Force = 0.7967547E-01[-0.144E-02, 0.161E+00]  d Energy = 0.7997276E-01-0.297E-03
 d Force = 0.4556597E+00[ 0.724E-01, 0.839E+00]  d Ewald  = 0.4557457E+00-0.860E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     2.875902    1.222658
  FORCE total and by dimension   21.177053    2.558436
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.255238  see above
  kinetic energy EKIN   =        16.855132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  436.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.400105 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1863: real time      0.2307
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135913.97 KBytes
  max/ min on nodes  :       6980.80       4293.99

    ORTHCH:  cpu time      0.2235: real time      0.2252
     LOOP+:  cpu time      8.5372: real time      8.6723


--------------------------------------- Iteration    994(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.9324: real time      2.9541
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0557: real time      0.0561
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0626: real time      3.0853

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6311201E-01  (-0.3081260E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9882940 magnetization 

  free energy =  -0.180731831139E+04  energy without entropy=  -0.180731831139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2417: real time      0.2432
  RMM-DIIS:  cpu time      1.0658: real time      1.0733
    ORTHCH:  cpu time      0.0583: real time      0.0590
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4950: real time      1.5056

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.2154215E-02  (-0.2225784E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9893533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5794
  0.5794

  free energy =  -0.180732046560E+04  energy without entropy=  -0.180732046560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.2230: real time      1.2316
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6387: real time      1.6501

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6091952E-03  (-0.6098762E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9899370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6140
  0.6140  0.6140

  free energy =  -0.180732107480E+04  energy without entropy=  -0.180732107480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2661: real time      0.2681
  RMM-DIIS:  cpu time      0.8873: real time      0.8936
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2812: real time      1.2904

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.3860484E-04  (-0.5456797E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -31.9899370 magnetization 

  free energy =  -0.180732111340E+04  energy without entropy=  -0.180732111340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6182: real time      0.6216
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1807.32111340 eV

  energy  without entropy=    -1807.32111340  energy(sigma->0) =    -1807.32111340
 
 d Force = 0.6552919E-01[-0.163E-01, 0.147E+00]  d Energy = 0.6587576E-01-0.347E-03
 d Force = 0.3393780E+00[-0.464E-01, 0.725E+00]  d Ewald  = 0.3394507E+00-0.728E-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     2.901599    1.219849
  FORCE total and by dimension   21.128407    2.595121
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.321113  see above
  kinetic energy EKIN   =        16.920547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  437.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.400567 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1946: real time      0.2011
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135913.48 KBytes
  max/ min on nodes  :       6981.67       4295.26

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.8601: real time      8.9310


--------------------------------------- Iteration    995(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7418: real time      2.7618
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8659: real time      2.8867

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4701988E-01  (-0.4400341E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9881513 magnetization 

  free energy =  -0.180736809468E+04  energy without entropy=  -0.180736809468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      1.0203: real time      1.0273
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4363: real time      1.4459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2357562E-02  (-0.2469649E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9889638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5518
  0.5518

  free energy =  -0.180737045224E+04  energy without entropy=  -0.180737045224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2326: real time      0.2340
  RMM-DIIS:  cpu time      1.2105: real time      1.2192
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6236: real time      1.6348

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.6114127E-03  (-0.6123886E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9895363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  0.6713  0.6713

  free energy =  -0.180737106366E+04  energy without entropy=  -0.180737106366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      0.8915: real time      0.8977
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2505: real time      1.2589

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) :-0.3150228E-04  (-0.6438889E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -31.9895363 magnetization 

  free energy =  -0.180737109516E+04  energy without entropy=  -0.180737109516E+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      0.5840: real time      0.5912
    FORCOR:  cpu time      0.1294: real time      0.1299
    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  =     -1807.37109516 eV

  energy  without entropy=    -1807.37109516  energy(sigma->0) =    -1807.37109516
 
 d Force = 0.4967969E-01[-0.322E-01, 0.132E+00]  d Energy = 0.4998176E-01-0.302E-03
 d Force = 0.2075226E+00[-0.179E+00, 0.594E+00]  d Ewald  = 0.2075737E+00-0.511E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     2.940854    1.218490
  FORCE total and by dimension   21.104865    2.639317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.371095  see above
  kinetic energy EKIN   =        16.970172
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.400923 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1867: real time      0.2236
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135915.41 KBytes
  max/ min on nodes  :       6980.64       4296.89

    ORTHCH:  cpu time      0.2243: real time      0.2259
     LOOP+:  cpu time      8.5446: real time      8.6464


--------------------------------------- Iteration    996(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9296: real time      2.9497
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0518: real time      3.0727

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3106537E-01  (-0.2668629E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9886480 magnetization 

  free energy =  -0.180740212903E+04  energy without entropy=  -0.180740212903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0743
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2320: real time      0.2333
  RMM-DIIS:  cpu time      1.0173: real time      1.0250
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4450: real time      1.4551

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1837142E-02  (-0.1979872E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9890090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5494
  0.5494

  free energy =  -0.180740396617E+04  energy without entropy=  -0.180740396617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2308: real time      0.2321
  RMM-DIIS:  cpu time      1.2560: real time      1.2659
    ORTHCH:  cpu time      0.0623: real time      0.0628
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0621: real time      0.0625
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6846: real time      1.6974

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5212700E-03  (-0.5264219E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9891431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  0.7872  0.7872

  free energy =  -0.180740448744E+04  energy without entropy=  -0.180740448744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0637
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2631: real time      0.2649
  RMM-DIIS:  cpu time      0.9671: real time      0.9740
    ORTHCH:  cpu time      0.0601: real time      0.0604
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3664: real time      1.3761

 eigenvalue-minimisations  :  1294
 total energy-change (2. order) :-0.2163830E-04  (-0.5758995E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -31.9891431 magnetization 

  free energy =  -0.180740450908E+04  energy without entropy=  -0.180740450908E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0576: real time      0.0579
    FORLOC:  cpu time      0.0425: real time      0.0427
    FORNL :  cpu time      0.6248: real time      0.6284
    FORCOR:  cpu time      0.1071: real time      0.1075
    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  =     -1807.40450908 eV

  energy  without entropy=    -1807.40450908  energy(sigma->0) =    -1807.40450908
 
 d Force = 0.3305240E-01[-0.491E-01, 0.115E+00]  d Energy = 0.3341392E-01-0.362E-03
 d Force = 0.6766899E-01[-0.318E+00, 0.453E+00]  d Ewald  = 0.6770347E-01-0.345E-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     2.958429    1.218371
  FORCE total and by dimension   21.102800    2.672452
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.404509  see above
  kinetic energy EKIN   =        17.003224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.401285 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1997: real time      0.2070
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135923.41 KBytes
  max/ min on nodes  :       6979.91       4297.59

    ORTHCH:  cpu time      0.2680: real time      0.2695
     LOOP+:  cpu time      9.0116: real time      9.0845


--------------------------------------- Iteration    997(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0615
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8677: real time      2.8879
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9928: real time      3.0139

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1442891E-01  (-0.2772723E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9883349 magnetization 

  free energy =  -0.180741891635E+04  energy without entropy=  -0.180741891635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0173: real time      1.0242
    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      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1810704E-02  (-0.1947457E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9888054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6531
  0.6531

  free energy =  -0.180742072706E+04  energy without entropy=  -0.180742072706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2036: real time      1.2120
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6150: real time      1.6258

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4774615E-03  (-0.4782372E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9891886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282  0.7282

  free energy =  -0.180742120452E+04  energy without entropy=  -0.180742120452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.8624: real time      0.8683
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2211: real time      1.2293

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2308860E-04  (-0.5204167E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -31.9891886 magnetization 

  free energy =  -0.180742122761E+04  energy without entropy=  -0.180742122761E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5898: real time      0.5930
    FORCOR:  cpu time      0.1011: real time      0.1049
    FORHAR:  cpu time      0.0496: real time      0.0559
    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  =     -1807.42122761 eV

  energy  without entropy=    -1807.42122761  energy(sigma->0) =    -1807.42122761
 
 d Force = 0.1642103E-01[-0.655E-01, 0.983E-01]  d Energy = 0.1671853E-01-0.297E-03
 d Force =-0.7238482E-01[-0.454E+00, 0.310E+00]  d Ewald  =-0.7237760E-01-0.721E-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     2.951797    1.219519
  FORCE total and by dimension   21.122694    2.696390
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.421228  see above
  kinetic energy EKIN   =        17.019694
  kin. lattice  EKIN_LAT=         0.000000  (temperature  440.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.401534 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1872: real time      0.2215
    FEWALD:  cpu time      0.0073: real time      0.0075

 real space projection operators:
  total allocation   :     135929.24 KBytes
  max/ min on nodes  :       6979.27       4298.86

    ORTHCH:  cpu time      0.2262: real time      0.2274
     LOOP+:  cpu time      8.6064: real time      8.7109


--------------------------------------- Iteration    998(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8577: real time      2.8795
       DOS:  cpu time      0.0085: real time      0.0085
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9873: real time      3.0099

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1536410E-02  (-0.3083830E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9887043 magnetization 

  free energy =  -0.180741966811E+04  energy without entropy=  -0.180741966811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0901
    SETDIJ:  cpu time      0.0380: real time      0.0381
    EDDIAG:  cpu time      0.2371: real time      0.2390
  RMM-DIIS:  cpu time      1.1286: real time      1.1392
    ORTHCH:  cpu time      0.0623: real time      0.0627
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0628: real time      0.0631
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6204: real time      1.6344

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1938760E-02  (-0.2006476E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9890585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7302
  0.7302

  free energy =  -0.180742160687E+04  energy without entropy=  -0.180742160687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0644
    SETDIJ:  cpu time      0.0135: real time      0.0136
    EDDIAG:  cpu time      0.2650: real time      0.2671
  RMM-DIIS:  cpu time      1.3824: real time      1.3943
    ORTHCH:  cpu time      0.0595: real time      0.0598
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time      0.0641: real time      0.0645
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.8535: real time      1.8692

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4895495E-03  (-0.4877860E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9892329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7120
  0.7120  0.7120

  free energy =  -0.180742209642E+04  energy without entropy=  -0.180742209642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0642: real time      0.0647
    SETDIJ:  cpu time      0.0138: real time      0.0139
    EDDIAG:  cpu time      0.2611: real time      0.2627
  RMM-DIIS:  cpu time      0.9340: real time      0.9403
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.3333: real time      1.3423

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.3967576E-04  (-0.5212801E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -31.9892329 magnetization 

  free energy =  -0.180742213609E+04  energy without entropy=  -0.180742213609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0590: real time      0.0593
    FORLOC:  cpu time      0.0440: real time      0.0442
    FORNL :  cpu time      0.6408: real time      0.6444
    FORCOR:  cpu time      0.1090: real time      0.1095
    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  =     -1807.42213609 eV

  energy  without entropy=    -1807.42213609  energy(sigma->0) =    -1807.42213609
 
 d Force = 0.5669698E-03[-0.812E-01, 0.823E-01]  d Energy = 0.9084867E-03-0.342E-03
 d Force =-0.2051350E+00[-0.582E+00, 0.172E+00]  d Ewald  =-0.2051527E+00 0.177E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0795: 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     2.916020    1.221922
  FORCE total and by dimension   21.164306    2.743912
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.422136  see above
  kinetic energy EKIN   =        17.020357
  kin. lattice  EKIN_LAT=         0.000000  (temperature  440.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.401779 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2010: real time      0.2086
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135935.75 KBytes
  max/ min on nodes  :       6978.96       4303.07

    ORTHCH:  cpu time      0.2349: real time      0.2363
     LOOP+:  cpu time      9.2482: real time      9.3284


--------------------------------------- Iteration    999(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8508: real time      2.8784
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9759: real time      3.0043

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1588035E-01  (-0.2936954E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9893385 magnetization 

  free energy =  -0.180740621607E+04  energy without entropy=  -0.180740621607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0615
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2369: real time      0.2384
  RMM-DIIS:  cpu time      1.0566: real time      1.0641
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4737: real time      1.4850

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1938509E-02  (-0.2042635E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9896925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  0.7644

  free energy =  -0.180740815458E+04  energy without entropy=  -0.180740815458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2340: real time      0.2355
  RMM-DIIS:  cpu time      1.2621: real time      1.2710
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0489: real time      0.0492
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6755: real time      1.6868

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4994516E-03  (-0.4968057E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9899376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6846
  0.6846  0.6846

  free energy =  -0.180740865403E+04  energy without entropy=  -0.180740865403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      0.8535: real time      0.8599
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2159: real time      1.2246

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.3610323E-04  (-0.5147928E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -31.9899376 magnetization 

  free energy =  -0.180740869013E+04  energy without entropy=  -0.180740869013E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5895: real time      0.5931
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1807.40869013 eV

  energy  without entropy=    -1807.40869013  energy(sigma->0) =    -1807.40869013
 
 d Force =-0.1378341E-01[-0.950E-01, 0.674E-01]  d Energy =-0.1344596E-01-0.337E-03
 d Force =-0.3236291E+00[-0.694E+00, 0.471E-01]  d Ewald  =-0.3236613E+00 0.323E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0744: 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     2.877943    1.225110
  FORCE total and by dimension   21.219533    2.816882
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.408690  see above
  kinetic energy EKIN   =        17.006703
  kin. lattice  EKIN_LAT=         0.000000  (temperature  440.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.401987 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1871: real time      0.2203
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135940.35 KBytes
  max/ min on nodes  :       6979.24       4305.60

    ORTHCH:  cpu time      0.2198: real time      0.4810
     LOOP+:  cpu time      8.6807: real time      9.4278


--------------------------------------- Iteration   1000(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.8411: real time      2.8603
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9658: real time      2.9861

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2858100E-01  (-0.2664214E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9903616 magnetization 

  free energy =  -0.180738007303E+04  energy without entropy=  -0.180738007303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0663
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2336: real time      0.2350
  RMM-DIIS:  cpu time      1.0767: real time      1.0845
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4907: real time      1.5055

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2179371E-02  (-0.2244944E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9904279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6149
  0.6149

  free energy =  -0.180738225240E+04  energy without entropy=  -0.180738225240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2339: real time      0.2362
  RMM-DIIS:  cpu time      1.2102: real time      1.2190
    ORTHCH:  cpu time      0.0566: real time      0.0569
       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      1.6236: real time      1.6358

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5993111E-03  (-0.5971389E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9904639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5885
  0.5885  0.5885

  free energy =  -0.180738285171E+04  energy without entropy=  -0.180738285171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2303: real time      0.2320
  RMM-DIIS:  cpu time      0.8551: real time      0.8613
    ORTHCH:  cpu time      0.0567: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2129: real time      1.2218

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.4266656E-04  (-0.5561637E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -31.9904639 magnetization 

  free energy =  -0.180738289438E+04  energy without entropy=  -0.180738289438E+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 -13.1264       2 -13.1435       3 -13.3302       4 -13.2496       5 -13.3148
       6 -13.2111       7 -13.1282       8 -13.3116       9 -13.0334      10 -12.9977
      11 -13.1203      12 -13.1510      13 -13.0574      14 -13.0726      15 -13.2503
      16 -13.1277      17 -13.3176      18 -13.1289      19 -13.0017      20 -13.4287
      21 -13.2026      22 -12.9579      23 -13.1478      24 -13.0567      25 -13.0687
      26 -13.2360      27 -13.0931      28 -13.2152      29 -13.1093      30 -13.3112
      31 -13.1313      32 -13.1758      33 -13.2801      34 -13.2127      35 -13.3199
      36 -13.2279      37 -13.2099      38 -13.1250      39 -13.3866      40 -13.1575
      41 -13.1009      42 -13.1716      43 -13.1036      44 -13.1529      45 -13.0230
      46 -13.3067      47 -12.9939      48 -13.1407      49 -13.0514      50 -13.2605
      51 -13.2078      52 -13.5197      53 -13.3198      54 -13.2946      55 -13.2706
      56 -13.3002      57 -13.0663      58 -13.2580      59 -13.1174      60 -13.0658
      61 -13.1372      62 -13.0446      63 -13.1463      64 -13.3015      65 -13.1311
      66 -13.2540      67 -13.1028      68 -13.1725      69 -13.0816      70 -13.1577
      71 -13.2285      72 -13.0320      73 -13.0778      74 -13.0602      75 -13.0773
      76 -13.1885      77 -13.1371      78 -13.2942      79 -13.0520      80 -13.3395
      81 -13.1502      82 -13.1352      83 -13.1766      84 -13.1132      85 -13.1166
      86 -13.3485      87 -12.9935      88 -13.0865      89 -13.0314      90 -13.1469
      91 -13.1013      92 -13.0446      93 -13.2369      94 -13.0741      95 -13.1953
      96 -13.1891      97 -13.0216      98 -13.1033      99 -13.3768     100 -12.9723
     101 -12.8463     102 -13.2809     103 -13.0994     104 -13.1248     105 -13.0603
     106 -12.9991     107 -12.8967     108 -13.1354     109 -13.0658     110 -13.1059
     111 -13.5579     112 -13.2261     113 -13.1912     114 -13.2935     115 -13.0189
     116 -13.0658     117 -13.2772     118 -13.0628     119 -13.1376     120 -13.1188
     121 -13.2420     122 -13.1696     123 -13.0499     124 -13.0074     125 -12.9862
     126 -13.2999     127 -13.1302     128 -13.1906     129 -13.4020     130 -13.0510
     131 -13.1759     132 -13.3044     133 -13.0580     134 -13.0183     135 -13.1708
     136 -13.0243     137 -13.0469     138 -13.0904     139 -13.2457     140 -13.2619
     141 -13.1143     142 -13.0614     143 -13.2326     144 -13.1675     145 -13.0523
     146 -13.0983     147 -13.1363     148 -13.1818     149 -13.1416     150 -13.2384
     151 -64.4683     152 -64.5330     153 -64.5291     154 -64.4688     155 -64.7481
     156 -64.5536     157 -64.4110     158 -64.5450     159 -64.6539     160 -64.6110
     161 -64.4145     162 -64.3659     163 -64.5129     164 -64.6193     165 -64.3631
     166 -64.4634     167 -64.5131     168 -64.5972     169 -64.4264     170 -64.6599
     171 -64.7352     172 -64.1911     173 -64.5658     174 -64.5155     175 -64.4231
     176 -64.3043     177 -64.5998     178 -64.7367     179 -64.5383     180 -64.4648
     181 -64.5281     182 -64.2459     183 -64.7172     184 -64.2389     185 -64.4929
     186 -64.5418     187 -64.6442     188 -64.4223     189 -64.8608     190 -64.2769
     191 -64.5420     192 -64.6357     193 -64.3914     194 -64.2465     195 -64.4293
     196 -64.4388     197 -64.4439     198 -64.1020     199 -64.5110     200 -64.2349
     201 -64.9240     202 -64.2705     203 -64.7799     204 -64.7450     205 -64.2630
     206 -64.5507     207 -64.8037     208 -64.5328     209 -64.3081     210 -64.3912
     211 -64.5324     212 -64.4536     213 -64.3458     214 -64.4980     215 -64.5547
     216 -64.1644     217 -64.4627     218 -64.3232     219 -64.5162     220 -64.5229
     221 -64.4692     222 -64.4219     223 -64.3859     224 -64.2701     225 -64.5164
     226 -64.3938     227 -64.5708     228 -64.6798     229 -64.5960     230 -64.8542
     231 -64.7124     232 -64.4191     233 -64.5076     234 -64.3623     235 -64.2801
     236 -64.5951     237 -64.5438     238 -64.1758     239 -64.3747     240 -64.4862
     241 -64.4291     242 -64.6518     243 -64.5259     244 -64.5603     245 -64.8322
     246 -64.4966     247 -64.4222     248 -64.6386     249 -64.9445     250 -64.4277
     251 -64.2452     252 -64.4569     253 -64.5266     254 -64.5699     255 -64.4108
     256 -64.6214     257 -64.5234     258 -64.3550     259 -64.3685     260 -64.7033
     261 -65.0146     262 -64.8323     263 -64.3969     264 -64.6425     265 -64.6330
     266 -64.3460     267 -64.7713     268 -64.5187     269 -64.3697     270 -64.2916
     271 -64.6419     272 -64.5706     273 -64.4332     274 -64.5994     275 -64.4737
     276 -64.4735     277 -64.6417     278 -64.7610     279 -64.7218     280 -64.7495
     281 -64.7363     282 -64.6584     283 -64.5241     284 -64.3628     285 -64.3754
     286 -64.4802     287 -64.2545     288 -64.5916     289 -64.6568     290 -64.5741
     291 -64.5497     292 -64.5059     293 -64.5486     294 -64.5186     295 -64.3027
     296 -64.4750     297 -64.2522     298 -64.4901     299 -64.3556     300 -64.4711
 
 
 
 E-fermi :   3.0697     XC(G=0): -10.7342     alpha+bet :-10.7496

 Fermi energy:         3.0696929455

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.0180      2.00000
      2     -12.6776      2.00000
      3     -12.6157      2.00000
      4     -12.5798      2.00000
      5     -12.5524      2.00000
      6     -12.4818      2.00000
      7     -12.4508      2.00000
      8     -12.3767      2.00000
      9     -12.3304      2.00000
     10     -12.2380      2.00000
     11     -12.1908      2.00000
     12     -12.1804      2.00000
     13     -12.1604      2.00000
     14     -12.1086      2.00000
     15     -12.0864      2.00000
     16     -12.0731      2.00000
     17     -12.0454      2.00000
     18     -12.0061      2.00000
     19     -11.9436      2.00000
     20     -11.9420      2.00000
     21     -11.8673      2.00000
     22     -11.6474      2.00000
     23     -11.6411      2.00000
     24     -11.6122      2.00000
     25     -11.5739      2.00000
     26     -11.5692      2.00000
     27     -11.5460      2.00000
     28     -11.5277      2.00000
     29     -11.4671      2.00000
     30     -11.4052      2.00000
     31     -11.3701      2.00000
     32     -11.3530      2.00000
     33     -11.3352      2.00000
     34     -11.3233      2.00000
     35     -11.3155      2.00000
     36     -11.2988      2.00000
     37     -11.2690      2.00000
     38     -11.2648      2.00000
     39     -11.2571      2.00000
     40     -11.2369      2.00000
     41     -11.2276      2.00000
     42     -11.2212      2.00000
     43     -11.2082      2.00000
     44     -11.1886      2.00000
     45     -11.1822      2.00000
     46     -11.1789      2.00000
     47     -11.1639      2.00000
     48     -11.1388      2.00000
     49     -11.1267      2.00000
     50     -11.0961      2.00000
     51     -11.0880      2.00000
     52     -11.0750      2.00000
     53     -11.0526      2.00000
     54     -11.0455      2.00000
     55     -11.0291      2.00000
     56     -11.0159      2.00000
     57     -10.9974      2.00000
     58     -10.9785      2.00000
     59     -10.9765      2.00000
     60     -10.9521      2.00000
     61     -10.9264      2.00000
     62     -10.9197      2.00000
     63     -10.9030      2.00000
     64     -10.8893      2.00000
     65     -10.8728      2.00000
     66     -10.8708      2.00000
     67     -10.8586      2.00000
     68     -10.8397      2.00000
     69     -10.8200      2.00000
     70     -10.8197      2.00000
     71     -10.7968      2.00000
     72     -10.7626      2.00000
     73     -10.6797      2.00000
     74     -10.6602      2.00000
     75     -10.6461      2.00000
     76     -10.6324      2.00000
     77     -10.6092      2.00000
     78     -10.5994      2.00000
     79     -10.5777      2.00000
     80     -10.5665      2.00000
     81     -10.5479      2.00000
     82     -10.5443      2.00000
     83     -10.5339      2.00000
     84     -10.5133      2.00000
     85     -10.5103      2.00000
     86     -10.5023      2.00000
     87     -10.4867      2.00000
     88     -10.4692      2.00000
     89     -10.4668      2.00000
     90     -10.4539      2.00000
     91     -10.4341      2.00000
     92     -10.4295      2.00000
     93     -10.4168      2.00000
     94     -10.4106      2.00000
     95     -10.3977      2.00000
     96     -10.3879      2.00000
     97     -10.3737      2.00000
     98     -10.3688      2.00000
     99     -10.3553      2.00000
    100     -10.3452      2.00000
    101     -10.3357      2.00000
    102     -10.3335      2.00000
    103     -10.3198      2.00000
    104     -10.3095      2.00000
    105     -10.3043      2.00000
    106     -10.2851      2.00000
    107     -10.2761      2.00000
    108     -10.2616      2.00000
    109     -10.2561      2.00000
    110     -10.2506      2.00000
    111     -10.2411      2.00000
    112     -10.2324      2.00000
    113     -10.2098      2.00000
    114     -10.2030      2.00000
    115     -10.1928      2.00000
    116     -10.1828      2.00000
    117     -10.1749      2.00000
    118     -10.1567      2.00000
    119     -10.1517      2.00000
    120     -10.1407      2.00000
    121     -10.1225      2.00000
    122     -10.1115      2.00000
    123     -10.0939      2.00000
    124     -10.0772      2.00000
    125     -10.0759      2.00000
    126     -10.0626      2.00000
    127     -10.0469      2.00000
    128     -10.0223      2.00000
    129     -10.0166      2.00000
    130     -10.0042      2.00000
    131      -9.9993      2.00000
    132      -9.9965      2.00000
    133      -9.9752      2.00000
    134      -9.9696      2.00000
    135      -9.9508      2.00000
    136      -9.9460      2.00000
    137      -9.9182      2.00000
    138      -9.8957      2.00000
    139      -9.8773      2.00000
    140      -9.8678      2.00000
    141      -9.8619      2.00000
    142      -9.8266      2.00000
    143      -9.8124      2.00000
    144      -9.7983      2.00000
    145      -9.7907      2.00000
    146      -9.7760      2.00000
    147      -9.7580      2.00000
    148      -9.7456      2.00000
    149      -9.7429      2.00000
    150      -9.6631      2.00000
    151      -4.1654      2.00000
    152      -3.8247      2.00000
    153      -3.8005      2.00000
    154      -3.7538      2.00000
    155      -3.7144      2.00000
    156      -3.7076      2.00000
    157      -3.6941      2.00000
    158      -3.6708      2.00000
    159      -3.6572      2.00000
    160      -3.6441      2.00000
    161      -3.6296      2.00000
    162      -3.6123      2.00000
    163      -3.6019      2.00000
    164      -3.5808      2.00000
    165      -3.5767      2.00000
    166      -3.5603      2.00000
    167      -3.5441      2.00000
    168      -3.5374      2.00000
    169      -3.5295      2.00000
    170      -3.5173      2.00000
    171      -3.4964      2.00000
    172      -3.4845      2.00000
    173      -3.4786      2.00000
    174      -3.4619      2.00000
    175      -3.4518      2.00000
    176      -3.4364      2.00000
    177      -3.4272      2.00000
    178      -3.4142      2.00000
    179      -3.4042      2.00000
    180      -3.3823      2.00000
    181      -3.3739      2.00000
    182      -3.3630      2.00000
    183      -3.3450      2.00000
    184      -3.3105      2.00000
    185      -3.3015      2.00000
    186      -3.2940      2.00000
    187      -3.2672      2.00000
    188      -3.2488      2.00000
    189      -3.2338      2.00000
    190      -3.2163      2.00000
    191      -3.1961      2.00000
    192      -3.1793      2.00000
    193      -3.1637      2.00000
    194      -3.1521      2.00000
    195      -3.1373      2.00000
    196      -3.1191      2.00000
    197      -3.1151      2.00000
    198      -3.0947      2.00000
    199      -3.0921      2.00000
    200      -3.0851      2.00000
    201      -3.0584      2.00000
    202      -3.0498      2.00000
    203      -3.0351      2.00000
    204      -3.0272      2.00000
    205      -3.0126      2.00000
    206      -2.9845      2.00000
    207      -2.9557      2.00000
    208      -2.9473      2.00000
    209      -2.9430      2.00000
    210      -2.9283      2.00000
    211      -2.9198      2.00000
    212      -2.8995      2.00000
    213      -2.8940      2.00000
    214      -2.8883      2.00000
    215      -2.8777      2.00000
    216      -2.8686      2.00000
    217      -2.8599      2.00000
    218      -2.8460      2.00000
    219      -2.8403      2.00000
    220      -2.8296      2.00000
    221      -2.8230      2.00000
    222      -2.8182      2.00000
    223      -2.8059      2.00000
    224      -2.8013      2.00000
    225      -2.7953      2.00000
    226      -2.7748      2.00000
    227      -2.7649      2.00000
    228      -2.7556      2.00000
    229      -2.7493      2.00000
    230      -2.7310      2.00000
    231      -2.7228      2.00000
    232      -2.7101      2.00000
    233      -2.6994      2.00000
    234      -2.6895      2.00000
    235      -2.6785      2.00000
    236      -2.6529      2.00000
    237      -2.5766      2.00000
    238      -2.5131      2.00000
    239      -2.4856      2.00000
    240      -2.4596      2.00000
    241      -2.4439      2.00000
    242      -2.4246      2.00000
    243      -2.4080      2.00000
    244      -2.3906      2.00000
    245      -2.3854      2.00000
    246      -2.3649      2.00000
    247      -2.3544      2.00000
    248      -2.3520      2.00000
    249      -2.3292      2.00000
    250      -2.3099      2.00000
    251      -2.3079      2.00000
    252      -2.2909      2.00000
    253      -2.2733      2.00000
    254      -2.2656      2.00000
    255      -2.2516      2.00000
    256      -2.2040      2.00000
    257      -2.1865      2.00000
    258      -2.1698      2.00000
    259      -2.1587      2.00000
    260      -2.1438      2.00000
    261      -2.1376      2.00000
    262      -2.1233      2.00000
    263      -2.1208      2.00000
    264      -2.1152      2.00000
    265      -2.1022      2.00000
    266      -2.0888      2.00000
    267      -2.0661      2.00000
    268      -2.0603      2.00000
    269      -2.0423      2.00000
    270      -2.0349      2.00000
    271      -2.0215      2.00000
    272      -2.0106      2.00000
    273      -1.9999      2.00000
    274      -1.7096      2.00000
    275      -1.6811      2.00000
    276      -1.6543      2.00000
    277      -1.6476      2.00000
    278      -1.6211      2.00000
    279      -1.6045      2.00000
    280      -1.5915      2.00000
    281      -1.5634      2.00000
    282      -1.5378      2.00000
    283      -1.5365      2.00000
    284      -1.5077      2.00000
    285      -1.4995      2.00000
    286      -1.4979      2.00000
    287      -1.4705      2.00000
    288      -1.4612      2.00000
    289      -1.4534      2.00000
    290      -1.4441      2.00000
    291      -1.4283      2.00000
    292      -1.4222      2.00000
    293      -1.4147      2.00000
    294      -1.3908      2.00000
    295      -1.3696      2.00000
    296      -1.3612      2.00000
    297      -1.3352      2.00000
    298      -1.2442      2.00000
    299      -1.1972      2.00000
    300      -1.1545      2.00000
    301      -1.1504      2.00000
    302      -1.1350      2.00000
    303      -1.1148      2.00000
    304      -1.1106      2.00000
    305      -1.0928      2.00000
    306      -1.0855      2.00000
    307      -1.0782      2.00000
    308      -1.0654      2.00000
    309      -1.0217      2.00000
    310      -0.7715      2.00000
    311      -0.7313      2.00000
    312      -0.7098      2.00000
    313      -0.6933      2.00000
    314      -0.6905      2.00000
    315      -0.6855      2.00000
    316      -0.6644      2.00000
    317      -0.6618      2.00000
    318      -0.6380      2.00000
    319      -0.6340      2.00000
    320      -0.6230      2.00000
    321      -0.6059      2.00000
    322      -0.5849      2.00000
    323      -0.5777      2.00000
    324      -0.5702      2.00000
    325      -0.5625      2.00000
    326      -0.5544      2.00000
    327      -0.5289      2.00000
    328      -0.5024      2.00000
    329      -0.4623      2.00000
    330      -0.4422      2.00000
    331      -0.4169      2.00000
    332      -0.4088      2.00000
    333      -0.3898      2.00000
    334      -0.3604      2.00000
    335      -0.3522      2.00000
    336      -0.3153      2.00000
    337      -0.3127      2.00000
    338      -0.2932      2.00000
    339      -0.2884      2.00000
    340      -0.2710      2.00000
    341      -0.2631      2.00000
    342      -0.2473      2.00000
    343      -0.2299      2.00000
    344      -0.2146      2.00000
    345      -0.2123      2.00000
    346      -0.2022      2.00000
    347      -0.1994      2.00000
    348      -0.1960      2.00000
    349      -0.1890      2.00000
    350      -0.1783      2.00000
    351      -0.1757      2.00000
    352      -0.1692      2.00000
    353      -0.1635      2.00000
    354      -0.1528      2.00000
    355      -0.1478      2.00000
    356      -0.1419      2.00000
    357      -0.1364      2.00000
    358      -0.1306      2.00000
    359      -0.1215      2.00000
    360      -0.1148      2.00000
    361      -0.1089      2.00000
    362      -0.0872      2.00000
    363      -0.0839      2.00000
    364      -0.0808      2.00000
    365      -0.0738      2.00000
    366      -0.0651      2.00000
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    370      -0.0372      2.00000
    371      -0.0364      2.00000
    372      -0.0253      2.00000
    373      -0.0168      2.00000
    374      -0.0136      2.00000
    375      -0.0086      2.00000
    376      -0.0030      2.00000
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    378       0.0113      2.00000
    379       0.0130      2.00000
    380       0.0261      2.00000
    381       0.0272      2.00000
    382       0.0421      2.00000
    383       0.0466      2.00000
    384       0.0604      2.00000
    385       0.0662      2.00000
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    388       0.1814      2.00000
    389       0.2002      2.00000
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    391       0.2260      2.00000
    392       0.2331      2.00000
    393       0.2434      2.00000
    394       0.2564      2.00000
    395       0.2639      2.00000
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    397       0.2903      2.00000
    398       0.2962      2.00000
    399       0.3048      2.00000
    400       0.3108      2.00000
    401       0.3341      2.00000
    402       0.3423      2.00000
    403       0.3455      2.00000
    404       0.3544      2.00000
    405       0.3629      2.00000
    406       0.3668      2.00000
    407       0.3778      2.00000
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    412       0.4407      2.00000
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    416       0.5001      2.00000
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    419       0.5249      2.00000
    420       0.5373      2.00000
    421       0.5412      2.00000
    422       0.5531      2.00000
    423       0.5602      2.00000
    424       0.5627      2.00000
    425       0.5720      2.00000
    426       0.5797      2.00000
    427       0.5834      2.00000
    428       0.5955      2.00000
    429       0.6115      2.00000
    430       0.6163      2.00000
    431       0.6267      2.00000
    432       0.6417      2.00000
    433       0.6452      2.00000
    434       0.6487      2.00000
    435       0.6624      2.00000
    436       0.6728      2.00000
    437       0.6762      2.00000
    438       0.6805      2.00000
    439       0.6964      2.00000
    440       0.7049      2.00000
    441       0.7092      2.00000
    442       0.7178      2.00000
    443       0.7299      2.00000
    444       0.7333      2.00000
    445       0.7407      2.00000
    446       0.7612      2.00000
    447       0.7684      2.00000
    448       0.7804      2.00000
    449       0.7899      2.00000
    450       0.7981      2.00000
    451       0.8067      2.00000
    452       0.8164      2.00000
    453       0.8246      2.00000
    454       0.8344      2.00000
    455       0.8489      2.00000
    456       0.8554      2.00000
    457       0.8638      2.00000
    458       0.8811      2.00000
    459       0.8865      2.00000
    460       0.8944      2.00000
    461       0.9128      2.00000
    462       1.0061      2.00000
    463       1.0133      2.00000
    464       1.0344      2.00000
    465       1.0463      2.00000
    466       1.0586      2.00000
    467       1.0641      2.00000
    468       1.0767      2.00000
    469       1.0896      2.00000
    470       1.1165      2.00000
    471       1.1280      2.00000
    472       1.1577      2.00000
    473       1.1649      2.00000
    474       1.1686      2.00000
    475       1.1937      2.00000
    476       1.2023      2.00000
    477       1.2208      2.00000
    478       1.2272      2.00000
    479       1.2328      2.00000
    480       1.2429      2.00000
    481       1.2524      2.00000
    482       1.2700      2.00000
    483       1.2805      2.00000
    484       1.2912      2.00000
    485       1.2949      2.00000
    486       1.3132      2.00000
    487       1.3198      2.00000
    488       1.3255      2.00000
    489       1.3316      2.00000
    490       1.3333      2.00000
    491       1.3416      2.00000
    492       1.3471      2.00000
    493       1.3498      2.00000
    494       1.3552      2.00000
    495       1.3603      2.00000
    496       1.3666      2.00000
    497       1.3732      2.00000
    498       1.3826      2.00000
    499       1.3897      2.00000
    500       1.3916      2.00000
    501       1.4002      2.00000
    502       1.4056      2.00000
    503       1.4139      2.00000
    504       1.4239      2.00000
    505       1.4265      2.00000
    506       1.4307      2.00000
    507       1.4405      2.00000
    508       1.4482      2.00000
    509       1.4506      2.00000
    510       1.4542      2.00000
    511       1.4617      2.00000
    512       1.4713      2.00000
    513       1.4769      2.00000
    514       1.4825      2.00000
    515       1.4890      2.00000
    516       1.5010      2.00000
    517       1.5025      2.00000
    518       1.5106      2.00000
    519       1.5142      2.00000
    520       1.5240      2.00000
    521       1.5298      2.00000
    522       1.5321      2.00000
    523       1.5455      2.00000
    524       1.5563      2.00000
    525       1.5631      2.00000
    526       1.5691      2.00000
    527       1.5763      2.00000
    528       1.5819      2.00000
    529       1.6033      2.00000
    530       1.6079      2.00000
    531       1.6162      2.00000
    532       1.6309      2.00000
    533       1.6383      2.00000
    534       1.6472      2.00000
    535       1.6564      2.00000
    536       1.6743      2.00000
    537       1.6808      2.00000
    538       1.6881      2.00000
    539       1.6942      2.00000
    540       1.7108      2.00000
    541       1.7147      2.00000
    542       1.7216      2.00000
    543       1.7268      2.00000
    544       1.7359      2.00000
    545       1.7498      2.00000
    546       1.7607      2.00000
    547       1.7635      2.00000
    548       1.7877      2.00000
    549       1.7940      2.00000
    550       1.7971      2.00000
    551       1.8049      2.00000
    552       1.8236      2.00000
    553       1.8279      2.00000
    554       1.8302      2.00000
    555       1.8365      2.00000
    556       1.8670      2.00000
    557       1.8728      2.00000
    558       1.8814      2.00000
    559       1.8973      2.00000
    560       1.9133      2.00000
    561       1.9259      2.00000
    562       1.9450      2.00000
    563       1.9588      2.00000
    564       1.9720      2.00000
    565       1.9864      2.00000
    566       2.0067      2.00000
    567       2.0342      2.00000
    568       2.0351      2.00000
    569       2.0499      2.00000
    570       2.0638      2.00000
    571       2.0733      2.00000
    572       2.1009      2.00000
    573       2.1121      2.00000
    574       2.1368      2.00000
    575       2.1452      2.00000
    576       2.1477      2.00000
    577       2.1545      2.00000
    578       2.1672      2.00000
    579       2.1867      2.00000
    580       2.2005      2.00000
    581       2.2289      2.00000
    582       2.2874      2.00000
    583       2.3465      2.00000
    584       2.3685      2.00000
    585       2.3981      2.00000
    586       2.4119      2.00000
    587       2.4418      2.00000
    588       2.4510      2.00000
    589       2.4533      2.00000
    590       2.4697      2.00000
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    597       2.5958      2.00000
    598       2.7827      2.00000
    599       2.8045      2.00000
    600       2.8112      2.00000
    601       4.4340      0.00000
    602       6.0877      0.00000
    603       6.1129      0.00000
    604       6.2401      0.00000
    605       6.2914      0.00000
    606       6.2922      0.00000
    607       6.3134      0.00000
    608       6.3431      0.00000
    609       6.3654      0.00000
    610       6.5908      0.00000
    611       6.6820      0.00000
    612       6.7152      0.00000
    613       6.7413      0.00000
    614       6.7601      0.00000
    615       6.7702      0.00000
    616       6.7743      0.00000
    617       6.7959      0.00000
    618       6.8113      0.00000
    619       6.8309      0.00000
    620       6.8461      0.00000
    621       6.8700      0.00000
    622       6.8865      0.00000
    623       6.8992      0.00000
    624       6.9312      0.00000
    625       6.9618      0.00000
    626       6.9967      0.00000
    627       7.0208      0.00000
    628       7.0301      0.00000
    629       7.0402      0.00000
    630       7.0585      0.00000
    631       7.0666      0.00000
    632       7.0798      0.00000
    633       7.1077      0.00000
    634       7.1323      0.00000
    635       7.1672      0.00000
    636       7.1726      0.00000
    637       7.4471      0.00000
    638       7.4681      0.00000
    639       7.5100      0.00000
    640       7.5454      0.00000
    641       7.5668      0.00000
    642       7.5809      0.00000
    643       7.5967      0.00000
    644       7.6445      0.00000
    645       7.6633      0.00000
    646       7.6696      0.00000
    647       7.6817      0.00000
    648       7.6977      0.00000
    649       7.7128      0.00000
    650       7.7255      0.00000
    651       7.7403      0.00000
    652       7.7467      0.00000
    653       7.7628      0.00000
    654       7.7742      0.00000
    655       7.7970      0.00000
    656       7.8130      0.00000
    657       7.8224      0.00000
    658       7.8382      0.00000
    659       7.8420      0.00000
    660       7.8499      0.00000
    661       7.8598      0.00000
    662       7.8722      0.00000
    663       7.8778      0.00000
    664       7.9024      0.00000
    665       7.9106      0.00000
    666       7.9148      0.00000
    667       7.9369      0.00000
    668       7.9524      0.00000
    669       7.9615      0.00000
    670       7.9810      0.00000
    671       7.9892      0.00000
    672       8.0147      0.00000
    673       8.0211      0.00000
    674       8.0312      0.00000
    675       8.0539      0.00000
    676       8.0621      0.00000
    677       8.0702      0.00000
    678       8.0769      0.00000
    679       8.0876      0.00000
    680       8.0921      0.00000
    681       8.1147      0.00000
    682       8.1252      0.00000
    683       8.1394      0.00000
    684       8.1482      0.00000
    685       8.1628      0.00000
    686       8.1708      0.00000
    687       8.1804      0.00000
    688       8.1911      0.00000
    689       8.2049      0.00000
    690       8.2133      0.00000
    691       8.2250      0.00000
    692       8.2585      0.00000
    693       8.2698      0.00000
    694       8.2830      0.00000
    695       8.2892      0.00000
    696       8.3017      0.00000
    697       8.3179      0.00000
    698       8.3347      0.00000
    699       8.3363      0.00000
    700       8.3479      0.00000
    701       8.3740      0.00000
    702       8.3788      0.00000
    703       8.3837      0.00000
    704       8.3954      0.00000
    705       8.4056      0.00000
    706       8.4171      0.00000
    707       8.4293      0.00000
    708       8.4365      0.00000
    709       8.4444      0.00000
    710       8.4545      0.00000
    711       8.4706      0.00000
    712       8.4940      0.00000
    713       8.5279      0.00000
    714       8.5382      0.00000
    715       8.6737      0.00000
    716       8.7162      0.00000
    717       8.7352      0.00000
    718       8.7616      0.00000
    719       8.7825      0.00000
    720       8.7960      0.00000
    721       8.8365      0.00000
    722       8.8693      0.00000
    723       8.8917      0.00000
    724       8.9016      0.00000
    725       8.9076      0.00000
    726       8.9333      0.00000
    727       8.9406      0.00000
    728       8.9688      0.00000
    729       8.9835      0.00000
    730       8.9896      0.00000
    731       9.0105      0.00000
    732       9.0356      0.00000
    733       9.0652      0.00000
    734       9.0875      0.00000
    735       9.1029      0.00000
    736       9.1189      0.00000
    737       9.1592      0.00000
    738       9.1788      0.00000
    739       9.1975      0.00000
    740       9.2078      0.00000
    741       9.2151      0.00000
    742       9.2215      0.00000
    743       9.2392      0.00000
    744       9.2587      0.00000
    745       9.2825      0.00000
    746       9.3326      0.00000
    747       9.3509      0.00000
    748       9.3678      0.00000
    749       9.3698      0.00000
    750       9.4056      0.00000
    751       9.4530      0.00000
    752       9.4726      0.00000
    753       9.5492      0.00000
    754       9.6047      0.00000
    755       9.6320      0.00000
    756       9.6580      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
  5.515   6.587   0.007  -0.008   0.006   0.013  -0.015   0.010
  6.587   7.857   0.009  -0.010   0.007   0.016  -0.019   0.013
  0.007   0.009   1.275  -0.000   0.001   2.132  -0.000   0.001
 -0.008  -0.010  -0.000   1.277  -0.001  -0.000   2.135  -0.001
  0.006   0.007   0.001  -0.001   1.281   0.001  -0.001   2.141
  0.013   0.016   2.132  -0.000   0.001   3.580  -0.001   0.002
 -0.015  -0.019  -0.000   2.135  -0.001  -0.001   3.586  -0.002
  0.010   0.013   0.001  -0.001   2.141   0.002  -0.002   3.597
  0.001   0.002   0.003  -0.000   0.011   0.005  -0.001   0.018
 -0.000  -0.000  -0.005   0.004  -0.000  -0.008   0.007  -0.001
 -0.001  -0.001  -0.004   0.000  -0.001  -0.007  -0.000  -0.002
 -0.002  -0.003  -0.000   0.002  -0.006  -0.001   0.004  -0.011
  0.008   0.009   0.000  -0.001   0.002  -0.000  -0.002   0.003
 total augmentation occupancy for first ion, spin component:           1
  7.427  -3.823   0.535  -0.021   0.086  -0.186   0.001  -0.025   0.035  -0.066  -0.082  -0.017   0.046
 -3.823   2.139  -0.333  -0.000  -0.057   0.114  -0.002   0.017  -0.020   0.037   0.032   0.011  -0.028
  0.535  -0.333   3.823  -0.252   0.114  -1.049   0.078  -0.037   0.008  -0.235  -0.045  -0.004   0.386
 -0.021  -0.000  -0.252   3.364  -0.041   0.078  -0.916   0.015  -0.007   0.043   0.464  -0.011  -0.017
  0.086  -0.057   0.114  -0.041   4.110  -0.037   0.014  -1.134   0.537  -0.005  -0.023  -0.289   0.015
 -0.186   0.114  -1.049   0.078  -0.037   0.304  -0.025   0.012  -0.004   0.063   0.014   0.002  -0.102
  0.001  -0.002   0.078  -0.916   0.014  -0.025   0.263  -0.005   0.002  -0.013  -0.121   0.002   0.006
 -0.025   0.017  -0.037   0.015  -1.134   0.012  -0.005   0.331  -0.144   0.002   0.006   0.078  -0.004
  0.035  -0.020   0.008  -0.007   0.537  -0.004   0.002  -0.144   0.142   0.001  -0.005  -0.049   0.000
 -0.066   0.037  -0.235   0.043  -0.005   0.063  -0.013   0.002   0.001   0.067   0.001   0.002  -0.029
 -0.082   0.032  -0.045   0.464  -0.023   0.014  -0.121   0.006  -0.005   0.001   0.148  -0.002  -0.002
 -0.017   0.011  -0.004  -0.011  -0.289   0.002   0.002   0.078  -0.049   0.002  -0.002   0.079  -0.001
  0.046  -0.028   0.386  -0.017   0.015  -0.102   0.006  -0.004   0.000  -0.029  -0.002  -0.001   0.118


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5819: real time      0.5851
    FORCOR:  cpu time      0.0999: real time      0.1002
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    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
 -----------------------------------------------------------------------------------------------
   0.602E+01 0.922E+01 0.305E+01   -.628E+01 -.836E+01 -.232E+01   -.228E+00 -.191E+01 0.164E+00   0.349E-03 0.823E-03 0.853E-03
   0.130E+02 0.376E+01 -.497E+01   -.132E+02 -.331E+01 0.533E+01   -.104E+01 -.837E+00 0.100E+01   -.114E-02 0.151E-02 -.104E-02
   0.653E+01 -.697E+01 -.221E+01   -.624E+01 0.586E+01 0.252E+01   -.422E+00 0.149E+01 0.576E+00   0.228E-02 -.932E-03 -.328E-03
   -.141E+01 -.291E+01 0.654E+00   0.982E+00 0.355E+01 -.105E+01   0.445E+00 -.446E+00 -.227E+00   -.280E-02 0.715E-03 -.109E-02
   0.585E+01 0.285E+01 -.284E+01   -.589E+01 -.766E+00 0.287E+01   -.532E+00 0.167E+00 0.455E-01   -.126E-03 0.102E-02 0.102E-02
   -.750E+00 0.117E+01 -.280E+01   -.394E-02 0.190E+00 0.243E+01   0.558E+00 -.438E+00 -.172E-01   -.661E-03 -.467E-03 0.207E-02
   -.106E+01 -.577E+01 0.165E+01   0.122E+01 0.573E+01 -.171E+01   0.572E-01 -.537E+00 -.166E+01   -.148E-02 0.224E-02 -.676E-03
   -.217E+01 0.317E+00 -.584E+00   0.184E+01 0.314E+00 0.153E+00   -.613E-01 -.907E+00 -.983E-01   -.829E-03 0.273E-02 0.470E-03
   -.175E+01 0.308E+01 -.542E+00   0.106E+01 -.274E+01 0.100E+01   0.364E+00 -.104E+01 0.941E-01   -.157E-03 0.111E-02 0.192E-02
   0.271E+01 -.532E+01 -.433E+01   -.227E+01 0.472E+01 0.482E+01   -.460E+00 0.217E+01 0.758E+00   -.112E-02 -.133E-02 0.152E-02
   0.268E+01 -.368E+01 0.143E+00   -.211E+01 0.362E+01 0.109E+01   -.642E+00 0.110E+00 0.383E+00   -.101E-02 -.459E-03 0.164E-02
   0.344E+01 -.495E+01 0.264E+01   -.299E+01 0.470E+01 -.300E+01   -.579E+00 -.224E+00 -.134E-01   0.668E-03 -.228E-02 -.134E-02
   0.137E+02 0.338E+01 0.333E+01   -.128E+02 -.334E+01 -.396E+01   -.158E+01 0.251E-01 -.151E+01   0.114E-02 0.495E-03 -.101E-02
   0.117E+02 0.209E+01 -.844E+01   -.110E+02 -.199E+01 0.830E+01   -.864E+00 -.103E+01 0.392E+00   -.218E-02 -.628E-03 0.259E-02
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   -.309E+01 -.460E+01 0.680E+01   0.166E+01 0.652E+01 -.666E+01   0.183E+01 -.196E+01 -.253E+00   0.158E-02 0.703E-02 -.429E-02
   0.233E+01 0.344E+01 -.502E+01   -.664E+01 -.374E+01 0.627E+01   0.387E+01 -.264E+00 -.146E+01   -.131E-02 -.473E-03 -.250E-02
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   -.522E+01 -.310E+01 -.147E+01   0.557E+01 0.713E+01 0.774E+00   -.158E+01 -.359E+01 0.418E+00   0.804E-02 -.104E-01 0.677E-03
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   0.452E+01 -.704E+01 0.585E+01   -.316E+01 0.598E+01 -.513E+01   -.844E+00 0.192E+01 -.139E+01   -.488E-02 0.462E-02 0.401E-02
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   -.257E+01 -.158E+01 0.317E+01   0.592E+01 0.173E+01 -.333E+01   -.414E+01 -.523E+00 -.601E+00   0.118E-03 0.276E-02 -.274E-02
   0.695E+01 0.460E+00 0.509E+01   -.853E+01 -.849E+00 -.430E+01   0.896E+00 0.429E+00 -.105E+01   -.167E-02 0.345E-02 0.402E-02
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   -.118E+02 0.102E+01 0.131E+02   0.965E+01 -.411E-01 -.166E+02   0.317E+01 -.956E+00 0.294E+01   -.162E-02 -.197E-02 -.337E-02
   0.105E+01 0.737E+01 0.125E+01   0.852E+00 -.943E+01 -.289E+00   -.162E+01 0.601E+00 -.127E+01   0.346E-02 -.596E-02 -.429E-02
   0.197E+01 -.599E+00 -.594E+01   -.386E+01 0.834E+00 0.636E+01   0.149E+01 -.304E+00 -.590E+00   0.365E-02 0.546E-03 0.577E-02
   -.457E+01 0.977E+01 0.921E+01   0.336E+01 -.126E+02 -.960E+01   0.133E+01 0.248E+01 -.287E+00   0.812E-03 -.187E-02 -.396E-02
 -----------------------------------------------------------------------------------------------
   0.170E+01 -.189E+02 -.554E+02   0.186E-12 0.226E-12 0.133E-12   -.171E+01 0.189E+02 0.555E+02   0.378E-01 0.222E-01 0.125E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.66077      0.87458      5.10648        -0.481161     -1.046979      0.888992
      1.57527      0.88897     10.31044        -1.213854     -0.385352      1.365362
      1.60566      0.96102     15.64698        -0.122291      0.384933      0.886708
      3.25158      3.69887      5.32414         0.009212      0.192573     -0.622064
      3.25012      3.48409     10.45493        -0.570068      2.250216      0.075684
      3.29090      3.60458      0.08466        -0.196974      0.921031     -0.384600
      4.79396      6.54851      5.36106         0.222081     -0.567936     -1.725708
      4.88209      6.49993     10.54697        -0.389394     -0.273421     -0.528459
      4.85246      6.53713     15.72082        -0.321521     -0.700425      0.557409
      6.47853      9.18079      5.10765        -0.023787      1.572869      1.247033
      6.45812      9.27314     10.31423        -0.076693      0.055522      1.617198
      6.34376      9.41808      0.02986        -0.123985     -0.476974     -0.370402
      8.13317     11.94959      5.42436        -0.719878      0.066151     -2.140314
      7.99462     12.10871     10.53900        -0.171598     -0.933581      0.250060
      8.05461     12.09969      0.06253        -0.162616     -0.349558     -0.151922
      3.37710     -1.81561      5.26155        -1.053226     -0.310367     -0.433840
      3.20658     -1.81977     10.60099        -0.594575     -0.569003     -0.647335
      3.25166     -1.82368      0.01858         0.136708     -0.495827     -0.185454
      4.87323      1.03309      5.15411        -0.540898     -0.310138      0.128982
      4.80911      0.78563     10.42468         0.084518      1.120975      0.294457
      4.83738      0.96959      0.00482        -1.156413     -1.271938      0.810974
      6.40069      3.83567      5.27076         1.500156     -0.784663     -0.568725
      6.21788      3.57052     10.56832         1.514191      1.655858     -0.389483
      6.48803      3.59862      0.01708        -0.798312      2.268957      0.572045
      8.25159      6.48353      5.20149        -1.729528      0.823338      0.176579
      8.01396      6.42086     10.54555         0.192842     -0.508418     -0.596183
      7.87519      6.45079      0.00531         1.128959      0.155845     -0.062288
      9.89481      9.25778      5.26931        -1.453544      0.388762     -0.534170
      9.74325      9.25211     10.45109        -0.913597      0.387770      0.607213
      9.60831      9.25033      0.12202         0.340242      0.143982     -1.461983
      4.98994     -4.55257      5.04921        -0.093360     -0.081484      1.796106
      4.82527     -4.64961     10.44329         0.470206     -0.007921      0.254740
      4.83136     -4.64420     15.58277        -0.970242     -0.901415      1.366082
      6.50361     -1.67646      5.19969        -0.924752     -0.928922      0.248435
      6.35710     -1.97068     10.48403         0.574078      1.387181      0.091363
      6.48689     -1.92767     15.60306        -0.459122      1.897443      1.970340
      8.10633      1.10494      5.23484        -0.994332     -0.135967      0.460474
      7.89947      0.90963     10.48027         0.682423      0.619378     -1.558580
      8.01876      1.09744      0.03503         0.206915     -1.804274     -0.048358
      9.60904      3.78195      5.29228         0.459775      0.570786     -0.403878
      9.55499      3.50708     10.46198         0.596561      1.077317     -0.515898
      9.66028      3.53919     15.70409         0.674785      2.050658      0.405940
     11.40400      6.54619      5.25563        -0.853260     -0.630535      0.411803
     11.17703      6.48508     10.40688         0.540478     -0.736362      0.799416
     11.14354      6.45556     15.68124         0.711936      0.437126      0.400810
      6.38311     -7.41037      5.28795         1.152295      0.467077      0.355118
      6.40045     -7.45357     10.45183         0.396196      0.836847      1.046910
      6.46891     -7.36356      0.07244        -0.674175     -0.469621     -0.361165
      8.12729     -4.58056      5.17410        -0.850888      0.716645      0.801035
      8.12574     -4.59781     10.54960        -1.079960     -1.299092     -0.538386
      8.03011     -4.62153     15.71999         0.695592     -1.346959      0.830399
      9.62062     -1.66982      5.21836         0.140534     -0.952552     -0.041799
      9.51582     -1.83569     10.55610        -0.145469      0.539970     -0.957315
      9.54304     -1.79607     15.63437         0.842697      0.054130      1.437256
     11.43702      0.88842      5.22434        -0.601387      2.030177      0.625322
     11.20802      0.75715     10.34352        -0.194965      2.338500      0.335058
     11.20930      0.84190     15.61745         0.763643      0.862083      1.153165
     12.90632      3.68691      5.15423         0.055116      0.739245      1.534603
     12.89635      3.72970     10.65894        -0.273293     -0.512787     -0.770853
     12.89218      3.68870     15.72289        -0.428520      0.313694     -0.491898
      8.07364    -10.27183      5.31851         0.133119      0.120157     -0.514845
      8.11699    -10.14180     10.43446        -0.323931     -1.210478      0.673760
      8.01770    -10.19906      0.02880        -0.182061     -0.537331      0.221865
      9.56472     -7.42165      5.13025         1.302197      0.116610      1.373498
      9.76032     -7.45907     10.47958        -0.433635      0.238522      1.495263
      9.68061     -7.54691      0.12585         0.113643      0.270182     -0.586936
     11.10806     -4.64370      5.24234         2.288955      0.089339      0.878494
     11.13674     -4.63110     10.42441         1.286906      0.013125      0.194745
     11.15477     -4.65600      0.06158         0.614936      0.314494     -0.504707
     12.96265     -1.92458      5.31313        -0.590702      0.357101     -0.430220
     12.68767     -1.87945     10.44855         1.472622      0.052865      0.067974
     12.78220     -1.82813      0.06737         1.380212     -1.100847     -0.533547
     14.64976      0.88245      5.23120        -1.128475      0.966407      0.470046
     14.41996      0.94776     10.51411         0.383309     -0.095406     -0.821414
     14.48972      0.88848     15.63639        -0.702277      0.323407      1.013884
      1.69800     -1.01226      2.69261         0.406156      0.670662     -0.603654
      1.69201     -1.00554      7.88245        -0.941080      0.954212     -0.024586
      1.65933     -0.80791     13.20463        -0.151589     -0.720149     -1.011699
      3.22446      1.84263      2.64036         0.401023      0.170350     -0.503201
      3.20157      1.79825      7.74075        -0.087206      0.061229      0.271280
      3.17933      1.86651     13.02884         1.003150      0.155614     -0.589131
      4.87880      4.68569      2.64286         0.293195     -0.422984     -0.099369
      4.72925      4.57353      7.89543         1.381677      1.447576     -0.058965
      4.83088      4.71360     13.13943         0.196857     -0.950636      0.538468
      6.37104      7.48235      2.57771         0.553093     -0.238998      0.773771
      6.31698      7.45850      7.84951         1.309321     -0.624522     -0.650714
      6.49434      7.47743     13.14343        -0.202589      0.258168     -0.385068
      8.08595     10.26175      2.62159         0.253666     -0.102682      1.043726
      8.13783     10.22295      7.91530        -0.947097     -0.668223     -0.190123
      8.13470     10.15878     13.11386        -1.080159      1.061594      0.034478
      3.32648     -3.74263      2.55524         0.049535      0.736855      0.846038
      3.21424     -3.75929      7.90380         0.705780      0.702207     -0.374657
      3.25286     -3.64951     13.11190        -0.308822     -0.735912     -0.208912
      4.97887     -0.96924      2.60131        -0.089747      0.276498     -0.708661
      4.79562     -0.90767      7.84670        -0.070064      0.093374     -0.972996
      4.92726     -0.88376     13.15845        -0.692150     -1.218753      0.230613
      6.50744      1.88680      2.64993        -0.696767      0.631060     -0.239223
      6.30363      1.92583      7.78400         0.852715      0.827577      0.361926
      6.38450      1.81867     13.12357         0.056260      0.616798     -0.153494
      8.19122      4.74469      2.59363        -0.813164     -0.699363     -0.456976
      8.00137      4.60288      7.91146         0.676796      0.960556      0.874111
      8.06311      4.58251     13.09432        -0.861010     -0.217695      0.601992
      9.70320      7.51249      2.56511        -0.252289     -1.405859      0.172154
      9.58482      7.39233      7.84889         1.220491      0.456045      0.150346
      9.58536      7.41966     13.12760         0.088637      0.620847      0.257224
      4.82925     -6.53323      2.55388         0.261998      0.833770      0.421469
      4.92759     -6.46009      7.87515        -1.117899      0.501511      0.024388
      4.71783     -6.49090     13.02167         0.718566     -1.304034      0.428262
      6.44025     -3.73331      2.51187         1.450067      1.011272      1.058014
      6.26469     -3.61965      7.87764         1.462651     -1.238472     -0.790118
      6.50898     -4.00066     13.10875        -0.932465      2.703711      0.319516
      8.16776     -0.73171      2.63293        -0.221837     -1.177474     -1.601461
      7.99845     -0.83615      7.81297        -1.303512     -0.132449      0.964118
      7.82850     -0.82982     13.11294         1.534665     -1.051919      0.179423
      9.78613      1.92002      2.71413         0.205218      0.659998     -0.664892
      9.60006      1.93221      7.74515        -0.742755     -0.396375     -0.206771
      9.65790      1.77253     12.98127        -0.985241      0.549893      0.863187
     11.35484      4.65653      2.66318        -0.882370      0.572725     -0.881167
     11.29551      4.63257      7.96671         0.394681      0.523994     -0.666297
     11.15180      4.64661     13.12351         0.919665     -0.174855     -0.046858
      6.48935     -9.24670      2.68829        -0.175371     -0.014371     -0.559825
      6.41562     -9.32757      7.92705         0.133130     -0.038951     -0.298501
      6.47264     -9.25195     13.17365         0.075345      0.250757     -0.416886
      8.11022     -6.42467      2.67678        -0.409046     -1.198282     -0.287408
      8.08459     -6.49400      7.94339        -1.119205      0.917836     -0.186029
      8.21091     -6.42544     13.10682        -0.429803     -2.868603      0.500044
      9.62758     -3.62685      2.61450         0.255977      0.519930     -0.365527
      9.43725     -3.66927      7.81717         0.720754     -0.511564      0.131646
      9.71734     -3.57364     13.15927        -0.075935     -1.054362     -0.545043
     11.36394     -0.90026      2.68712        -1.045418      0.748541     -1.233030
     11.10578     -0.94786      7.76570         1.350242      0.054110     -0.041636
     11.19296     -0.93735     13.11420         0.568471     -0.233411     -0.103282
     12.93680      1.89751      2.53918        -0.638853     -0.660895     -0.045332
     12.80164      1.81689      7.88198         0.771528      0.075398     -0.267191
     12.77369      1.79517     13.06428         0.931053      0.764353      0.510895
      8.07183    -12.10620      2.49293        -0.297133     -0.389203      1.149317
      8.07379    -12.18090      7.74637        -1.063246      0.248452      1.320761
      8.06070    -11.97025     13.04275        -0.454615     -0.742198     -0.324310
      9.65472     -9.38573      2.81630         0.223935      0.383587     -1.681761
      9.62276     -9.28498      7.93567        -0.317159     -0.288597     -0.767099
      9.80185     -9.38232     13.21065        -1.216919      1.198246     -0.562864
     11.21056     -6.45319      2.63162         0.861724     -0.158391     -0.414230
     11.09111     -6.51077      7.90020         1.077188      0.454339     -0.348658
     11.39618     -6.47782     13.20025        -1.296909      0.073261     -0.638609
     12.88226     -3.68100      2.66307        -0.517755      0.146689     -0.122130
     12.88096     -3.75914      7.89373        -0.877747      0.137109     -0.963083
     12.88887     -3.75507     12.97068         0.077071      0.561339      1.065659
     14.52301     -0.92895      2.71708         0.135197     -0.073104     -0.470756
     14.45702     -1.04023      7.88644         0.033464      0.943744      0.351921
     14.52581     -0.88105     13.11912        -0.412796     -1.293855      0.064091
      1.64359      0.92465      1.94492         0.253904     -0.647474     -0.255285
      1.61732      0.86004      7.11227         0.180150     -0.414253      0.271913
      1.60564      1.00730     12.35675        -0.388619     -0.808821      0.120055
      3.23807      3.72704      2.04430         0.251467     -0.331248      0.013527
      3.17058      3.71135      7.27493        -0.392069     -0.788987     -0.441121
      3.29918      3.72762     12.39934         0.032409     -0.657654      0.328413
      4.78587      6.53626      1.96763         0.084731      0.063885     -0.004069
      4.69900      6.48388      7.25852         0.062812      0.244190      0.797944
      4.92893      6.53259     12.51293        -0.540106      0.068506     -0.329540
      6.45625      9.39260      2.01642        -0.246821     -0.680408     -0.374683
      6.47921      9.33401      7.17583        -0.321678     -0.534737      0.239139
      6.47779      9.26593     12.35941         0.212534      0.550677      0.321858
      8.12394     12.11148      2.06404        -0.707873     -0.059668     -0.987926
      8.11030     12.04612      7.30532        -0.798651      0.350851      0.522269
      8.14310     12.10416     12.52969        -0.613879     -0.070774     -0.021526
      3.35656     -1.88293      1.95977        -0.654491      0.284694      0.419974
      3.21763     -1.88003      7.20296         0.882534     -0.412251      0.077039
      3.30685     -1.79635     12.54501        -0.838403      0.330333     -0.146649
      4.85566      0.92256      1.99698         0.437239      0.356431     -0.289739
      4.84588      0.93097      7.09270        -1.246968     -0.139879      0.712697
      4.82221      0.88479     12.42327        -0.059738      0.469087     -0.499239
      6.56439      3.73678      2.00022        -0.947762      0.434462     -0.230991
      6.44773      3.84820      7.19839        -1.758622     -1.551903      0.112632
      6.36587      3.66536     12.52991         0.568757      0.301030     -0.344819
      8.02814      6.59608      1.94999         0.228166      0.018166      0.330736
      8.10286      6.40518      7.16256        -1.318175      1.154734      0.293422
      8.00511      6.45019     12.51691         0.327087     -0.129776     -0.420011
      9.73307      9.33725      2.06710        -0.575650      0.438329     -1.011963
      9.70332      9.32790      7.23378        -0.411792     -1.309351     -0.241100
      9.70101      9.28712     12.42474         0.589958     -0.240521      0.375126
      4.90199     -4.66079      1.92044        -0.636336     -0.446115     -0.781209
      4.77660     -4.62037      7.13332         0.501982     -0.217795      0.080574
      4.85128     -4.64603     12.39751        -0.662507     -0.007284      0.679420
      6.63076     -1.86546      1.92829        -0.612484      0.577744     -0.284781
      6.35091     -1.82836      7.16896         0.976286      0.673765      0.078574
      6.43250     -1.98747     12.46710        -0.534141     -0.110042      0.171862
      8.17627      1.15139      1.97593        -0.817590     -1.359935      0.091706
      7.86689      0.99821      7.21207         1.883882      0.220323     -0.913598
      7.98968      0.93264     12.38573        -0.373947      0.627017      0.712244
      9.75616      3.74529      1.94097        -0.032276     -0.023339      0.323244
      9.64560      3.82539      7.24504         0.269192     -0.731862     -0.111239
      9.61807      3.62832     12.42204         0.074598      0.106926      0.143785
     11.30028      6.54901      1.93506        -0.674902     -0.819340     -0.165563
     11.35475      6.58295      7.24766        -0.821021     -1.023418      0.149653
     11.11086      6.49028     12.43146         1.199662     -0.123532     -0.192420
      6.48737     -7.34732      2.08207         0.299282     -1.082973     -0.987247
      6.48009     -7.41115      7.29997        -0.031040     -0.996304     -0.553135
      6.43830     -7.41161     12.43603         0.172099      0.561617      0.596736
      8.09040     -4.67837      1.96372         0.053780      1.313175     -0.241735
      7.88672     -4.66297      7.13637         0.443728      0.452263      0.961372
      8.15878     -4.63668     12.49316         0.633451      0.429620     -0.175824
      9.73875     -1.75767      1.93017        -0.611102     -0.152953      0.245838
      9.51527     -1.81976      7.20389        -0.023755     -0.181332     -1.123288
      9.50075     -1.74849     12.49768         0.686481     -0.274347      0.215399
     11.25833      0.96190      1.84941         0.818657     -0.244611      1.430169
     11.16225      0.92696      7.20730         0.866569     -0.142230     -0.639663
     11.20428      0.88808     12.36666         0.586067     -0.729356     -0.510935
     12.91170      3.75181      1.94703         0.769434      0.260742      0.551370
     12.89335      3.66920      7.24630        -0.485066      0.334216     -0.787185
     12.85310      3.72232     12.62022         0.088174     -0.007031     -0.652550
      8.04400    -10.24756      2.02828         0.241731      0.711548     -0.352553
      8.03236    -10.28950      7.23773         0.120087      0.469123      0.774824
      8.12840    -10.15074     12.41907        -0.419141      0.286868      0.601672
      9.66169     -7.50092      2.09665        -0.272827     -0.112495     -0.095008
      9.52735     -7.46340      7.17511         1.231539     -0.271206      0.012097
      9.82006     -7.48921     12.51902        -0.554564      0.354465      0.018881
     11.24621     -4.57528      1.99486        -0.132418     -0.411255      0.334010
     11.13104     -4.59331      7.27272         0.180069     -0.505900     -0.346477
     11.23630     -4.63846     12.38698        -0.186078      0.198608      0.897120
     12.88720     -1.82161      2.00228         0.918089     -0.310790      0.447461
     12.79452     -1.87711      7.24854         0.141024     -0.195323      0.139819
     12.81225     -1.84424     12.43883         0.337956      0.154323     -0.066538
     14.49204      0.89186      1.96297         0.374343      0.040998     -0.719805
     14.43056      0.83938      7.22845         0.349808      0.220642     -0.313803
     14.46387      0.94746     12.48415         0.123233      0.436515     -0.195346
      1.61162     -1.09750      4.63918         1.132523      1.482202     -0.081033
      1.55604     -1.02947      9.84216         0.803160      0.800276      0.002055
      1.63026     -0.90946     15.16862        -0.268215     -0.082282     -0.562466
      3.20096      1.86550      4.57740         0.594831      0.418455      0.334677
      3.18069      1.71827      9.73622         1.057891     -0.009470     -0.270062
      3.24204      1.82974     14.92754        -0.102806     -0.002083      2.007182
      4.84817      4.61705      4.63370        -1.681889      1.490038     -0.359867
      4.73450      4.62222      9.82419         0.364868     -0.041326      0.862865
      4.86197      4.62986     15.12874        -0.138669     -0.019888     -0.006094
      6.44095      7.36121      4.59336         0.431892     -0.582925     -0.226355
      6.47474      7.38767      9.80847        -0.415959     -0.195007     -0.025695
      6.39188      7.52927     15.07048         0.023104     -0.087977      0.663057
      8.15628     10.14813      4.60544        -0.162070     -0.171461      0.290452
      8.10312     10.18695      9.87038        -0.073089      0.650921     -0.133888
      8.02819     10.19752     15.13332         0.231879      0.561244     -0.119902
      3.35615     -3.66021      4.57253        -0.164947     -0.013417     -0.581717
      3.25378     -3.68239      9.86692        -0.124663      0.156058     -0.011705
      3.19148     -3.70482     15.06133        -0.232590     -0.085069      0.616591
      4.86038     -0.78072      4.54578         0.373566     -1.179870      0.050311
      4.75515     -0.99551      9.75227         0.583025     -0.488872      1.123266
      4.86550     -0.90548     15.14891         0.149019     -0.183110     -0.770515
      6.42787      1.94620      4.58685         1.144516      0.655937      0.211978
      6.34316      1.86297      9.73888        -0.605822     -1.041283      0.657048
      6.36549      1.83310     15.09612         1.124841     -0.070555     -0.893118
      8.01496      4.70591      4.52931         0.840524     -0.823106      0.541604
      7.94259      4.49179      9.88500        -0.067007      0.788967      0.389693
      8.05301      4.57411     15.13851         0.171342     -0.072460     -0.987556
      9.80678      7.42189      4.50753        -0.140423      0.383850      0.951632
      9.59013      7.41770      9.85398        -0.188277     -0.404456     -0.658743
      9.49941      7.38996     15.11466         0.740317      0.462376     -0.066796
      4.86985     -6.43951      4.54722         0.418909     -0.112550     -0.107515
      4.77656     -6.48855      9.86249         0.167557     -0.552774     -0.334720
      4.78111     -6.55457     15.04274         0.061115      0.489973     -0.033943
      6.58090     -3.53666      4.55772        -0.524307     -0.657181     -0.860250
      6.49655     -3.76614      9.84903        -0.790905     -0.182507     -0.370896
      6.45726     -3.74013     15.11988        -0.238307     -0.769524     -1.640105
      8.02071     -0.71483      4.55000         1.164266     -0.276375      0.473518
      7.93824     -0.87586      9.82788        -0.334112     -1.503258     -0.228080
      7.97778     -0.79176     15.09490         0.079815     -0.152969     -0.582872
      9.75438      1.95036      4.67103         0.389665     -0.695317     -0.158928
      9.55441      1.72583      9.63436         0.284554     -0.006505      2.497004
      9.64062      1.76160     14.96995        -0.184913      0.305417     -0.373942
     11.25027      4.65153      4.61268         0.871038      0.346125      0.172040
     11.25684      4.53678      9.94896        -0.590914      0.701098     -0.512246
     11.25226      4.61770     15.09987        -0.490283     -0.668302     -0.331315
      6.54612     -9.24227      4.65981        -1.046911     -0.443149     -0.293876
      6.45580     -9.29493      9.92772        -0.527853     -0.374228     -0.903837
      6.42558     -9.24389     15.15152         0.392171     -0.032129     -0.116442
      8.02783     -6.41537      4.62191        -0.441915     -0.565042     -0.203245
      8.07019     -6.50156      9.93797         0.526778      0.048843     -0.487356
      8.11207     -6.52706     15.17328         0.034459      0.330722     -0.918700
      9.71023     -3.56846      4.58458        -1.225003      0.426198     -0.276818
      9.58575     -3.64313      9.81921         0.323153      0.113953     -0.337418
      9.57747     -3.68044     15.09233         0.507448      0.279919     -0.016246
     11.32071     -0.87767      4.62027         0.118799     -1.224143      0.187735
     11.09934     -1.00588      9.68143         0.414160     -0.753054      1.463444
     11.26243     -0.99199     15.09483        -1.374305      0.448445     -1.185653
     13.00002      1.88037      4.52675        -0.058558     -0.865785      0.167238
     12.80037      1.87990      9.83398         0.059778     -0.516212      0.830762
     12.83707      1.82600     15.05647        -0.032524     -0.225051     -0.076993
      8.14537    -12.08185      4.53284        -0.494913      0.012324     -0.075848
      8.01152    -12.06387      9.79246         0.039677     -0.024961     -0.170712
      7.97800    -12.06428     14.99973         1.015697      0.175135      0.745430
      9.69599     -9.31178      4.73291        -0.408836     -0.072790     -0.238804
      9.75601     -9.29900      9.88471        -0.070198     -0.396590     -0.638147
      9.68970     -9.43195     15.20261         0.503653      0.853365     -0.664543
     11.27728     -6.47278      4.56131        -0.848159     -0.322582      0.977447
     11.34631     -6.47865      9.88934        -0.788385     -0.362251     -0.765762
     11.26946     -6.51954     15.17171        -0.678800      0.043345     -0.264209
     12.82799     -3.72886      4.60587         0.483719     -0.544518      0.430938
     12.83322     -3.75074      9.83884        -0.092765      0.076370      0.094224
     12.71625     -3.69794     15.08251         1.020887      0.024618     -0.489334
     14.54781     -0.92958      4.68863         0.286055     -1.468079     -0.305539
     14.41589     -0.95214      9.88362        -0.395809     -0.067624     -0.160184
     14.45555     -0.96711     15.13767         0.119256     -0.371180     -0.683862
 -----------------------------------------------------------------------------------
    total drift:                                0.027805     -0.016310      0.050871


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.38289438 eV

  energy  without entropy=    -1807.38289438  energy(sigma->0) =    -1807.38289438
 
 d Force =-0.2614102E-01[-0.107E+00, 0.547E-01]  d Energy =-0.2579575E-01-0.345E-03
 d Force =-0.4219914E+00[-0.785E+00,-0.589E-01]  d Ewald  =-0.4220505E+00 0.591E-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     2.943409    1.229028
  FORCE total and by dimension   21.287388    2.868603
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         743286175                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.382894  see above
  kinetic energy EKIN   =        16.980720
  kin. lattice  EKIN_LAT=         0.000000  (temperature  439.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1790.402174 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   437.882
 mean temperature <T/S>/<1/S>  :   437.882

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1975: real time      0.2445
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135942.98 KBytes
  max/ min on nodes  :       6976.76       4305.73

    ORTHCH:  cpu time      0.2233: real time      0.2248
    POTLOK:  cpu time      0.0717: real time      0.0723
    EDDIAG:  cpu time      0.2412: real time      0.2427
     LOOP+:  cpu time      8.9595: real time      9.0742
    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):     8868.185
                            User time (sec):     8855.220
                          System time (sec):       12.965
                         Elapsed time (sec):     8973.876
  
                   Maximum memory used (kb):      659244.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3793613
                          Major page faults:            0
                 Voluntary context switches:        19257
